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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
L-Alanine hydrochloride monohydrate
;
_chemical_name_common     'L-Alanine hydrochloride monohydrate'
_chemical_formula_moiety     'C3 H8 N O2 +, Cl -, H2 O'
_chemical_formula_sum     'C3 H10 Cl N O3'
_chemical_formula_iupac     'C3 H8 N O2 +, Cl -, H2 O'
_chemical_formula_weight     143.57
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     6.1925(13)
_cell_length_b     9.929(2)
_cell_length_c     11.759(3)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     723.0(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     902
_cell_measurement_theta_min     7.44
_cell_measurement_theta_max     53.94
_cell_measurement_temperature     150(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.35
_exptl_crystal_density_diffrn     1.319
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     304
_exptl_absorpt_coefficient_mu     0.462
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker 2001)'
_exptl_absorpt_correction_T_min     0.8189
_exptl_absorpt_correction_T_max     0.8549
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5762
_diffrn_reflns_av_R_equivalents     0.0218
_diffrn_reflns_av_sigmaI/netI     0.0168
_diffrn_reflns_theta_min     2.68
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.961
_diffrn_measured_fraction_theta_full     0.961
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     263
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     1467
_reflns_number_gt     1452
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0195
_refine_ls_R_factor_gt     0.0193
_refine_ls_wR_factor_gt     0.0532
_refine_ls_wR_factor_ref     0.0533
_refine_ls_goodness_of_fit_ref     1.114
_refine_ls_restrained_S_all     1.114
_refine_ls_number_reflns     1467
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.194
_refine_diff_density_min     -0.199
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 533 Friedel pairs'
_refine_ls_abs_structure_Flack     0.02(6)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
SMART for WNT/2000 (Bruker, 2001)
;
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl 0.19971(4) 0.55991(3) 1.25180(2) 0.02475(10) Uani d . 1 . .
    C C1 0.8057(2) 0.60202(13) 0.88317(11) 0.0295(3) Uani d . 1 . .
    H H1A 0.9301 0.6167 0.8360 0.044 Uiso calc R 1 . .
    H H1B 0.7483 0.6872 0.9073 0.044 Uiso calc R 1 . .
    H H1C 0.6979 0.5540 0.8407 0.044 Uiso calc R 1 . .
    C C2 0.6780(2) 0.49201(12) 1.06398(10) 0.0249(2) Uani d . 1 . .
    N N 0.96092(17) 0.38728(10) 0.95162(8) 0.0230(2) Uani d . 1 . .
    H HA 1.0116 0.3443 1.0124 0.034 Uiso calc R 1 . .
    H HB 1.0676 0.4003 0.9021 0.034 Uiso calc R 1 . .
    H HC 0.8577 0.3381 0.9193 0.034 Uiso calc R 1 . .
    O O3 1.13229(15) 0.26883(10) 1.15289(8) 0.0261(2) Uani d . 1 . .
    O O1 0.60730(17) 0.38141(9) 1.08180(8) 0.0342(2) Uani d . 1 . .
    O O2 0.60094(18) 0.60494(10) 1.10708(9) 0.0374(2) Uani d . 1 . .
    H H2 0.4967 0.5880 1.1476 0.056 Uiso calc R 1 . .
    C C3 0.87031(18) 0.51981(12) 0.98686(10) 0.0228(2) Uani d . 1 . .
    H H3 0.9801 0.5694 1.0299 0.027 Uiso calc R 1 . .
    H H4 1.159(3) 0.335(2) 1.1930(16) 0.047(5) Uiso d . 1 . .
    H H5 1.050(3) 0.2271(18) 1.1882(14) 0.036(5) Uiso d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cl 0.02114(14) 0.02522(15) 0.02790(15) 0.00128(9) 0.00012(12) -0.00516(12)
    C1 0.0308(6) 0.0239(6) 0.0337(6) 0.0021(5) 0.0026(5) 0.0073(5)
    C2 0.0260(5) 0.0230(5) 0.0256(5) 0.0013(5) 0.0015(5) -0.0018(5)
    N 0.0232(5) 0.0200(5) 0.0257(5) 0.0019(4) 0.0028(4) 0.0023(4)
    O3 0.0281(5) 0.0235(4) 0.0268(5) -0.0044(4) 0.0023(4) -0.0008(4)
    O1 0.0398(5) 0.0238(4) 0.0389(5) -0.0059(4) 0.0160(4) -0.0029(4)
    O2 0.0384(5) 0.0244(4) 0.0494(6) 0.0011(4) 0.0183(5) -0.0046(4)
    C3 0.0227(5) 0.0183(5) 0.0274(6) -0.0003(4) 0.0011(5) -0.0002(4)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C3 . 1.5209(17) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 O1 . 1.2006(16) yes
    C2 O2 . 1.3196(15) yes
    C2 C3 . 1.5223(16) yes
    N C3 . 1.4893(15) yes
    N HA . 0.8900 ?
    N HB . 0.8900 ?
    N HC . 0.8900 ?
    O3 H4 . 0.82(2) ?
    O3 H5 . 0.78(2) ?
    O2 H2 . 0.8200 ?
    C3 H3 . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C3 C1 H1A . . 109.5 ?
    C3 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C3 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O1 C2 O2 . . 125.34(11) yes
    O1 C2 C3 . . 123.71(11) yes
    O2 C2 C3 . . 110.95(10) yes
    C3 N HA . . 109.5 ?
    C3 N HB . . 109.5 ?
    HA N HB . . 109.5 ?
    C3 N HC . . 109.5 ?
    HA N HC . . 109.5 ?
    HB N HC . . 109.5 ?
    H4 O3 H5 . . 104.4(17) ?
    C2 O2 H2 . . 109.5 ?
    N C3 C1 . . 110.50(10) ?
    N C3 C2 . . 107.48(9) ?
    C1 C3 C2 . . 111.65(11) ?
    N C3 H3 . . 109.1 ?
    C1 C3 H3 . . 109.1 ?
    C2 C3 H3 . . 109.1 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 C2 C3 N . . . . -6.06(18) yes
    O2 C2 C3 N . . . . 174.26(9) yes
    O1 C2 C3 C1 . . . . 115.28(14) yes
    O2 C2 C3 C1 . . . . -64.39(14) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N HA O3 . 0.89 1.96 2.8479(14) 173.8
    N HB Cl 2_664 0.89 2.31 3.1957(11) 170.6
    N HC O3 4_457 0.89 1.95 2.8380(15) 179.5
    O2 H2 Cl . 0.82 2.23 3.0446(11) 174.6
    O3 H4 Cl 1_655 0.82(2) 2.35(2) 3.1432(12) 161.0(17)
    O3 H5 Cl 3_647 0.78(2) 2.38(2) 3.1283(11) 163.3(16)
data_global
_journal_date_recd_electronic     2008-03-06
_journal_date_accepted     2008-04-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      5
_journal_page_first     o806
_journal_page_last     o806
_journal_paper_category     QO
_journal_coeditor_code     HG2382
_publ_contact_author_name     'Kazuhiko Yamada'
_publ_contact_author_address
;
National Institute for Materials Science
 3-13
 Sakura
 Tsukuba 305-0003
 Japan
;
_publ_contact_author_email     yamada.kazuhiko@nims.go.jp
_publ_contact_author_fax     '+81-29-863-5571'
_publ_contact_author_phone     '+81-29-863-5483'
_publ_section_title
;
L-Alanine hydrochloride monohydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Yamada, Kazuhiko' .
;
National Institute for Materials Science
3-13
Sakura
Tsukuba 305-0003
Japan
;
    'Sato, Akira' .
;
National Institute for Materials Science
3-13
Sakura
Tsukuba 305-0003
Japan
;
    'Shimizu, Tadashi' .
;
National Institute for Materials Science
3-13
Sakura
Tsukuba 305-0003
Japan
;
    'Yamazaki, Toshio' .
;
Protein Research Group, Genomic Sciences Center, Yokohama Institute, RIKEN,
1-7-22 Suehiro, Tsurumi, Yokohama 230-0045, Japan
;
    'Yokoyama, Shigeyuki' .
;
Protein Research Group, Genomic Sciences Center, Yokohama Institute, RIKEN,
1-7-22 Suehiro, Tsurumi, Yokohama 230-0045, Japan
;