#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/71/4117137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117137
loop_
_publ_author_name
'Kazushi Kinbara'
'Yukihiko Hashimoto'
'Makoto Sukegawa'
'Hiroyuki Nohira'
'Kazuhiko Saigo'
_publ_section_title
;
 Crystal Structures of the Salts of Chiral Primary Amines with Achiral
 Carboxylic Acids: Recognition of the Commonly-Occurring Supramolecular
 Assemblies of Hydrogen-Bond Networks and Their Role in the Formation of
 Conglomerates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3441
_journal_page_last               3449
_journal_paper_doi               10.1021/ja9539960
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source
'(R)-1-phenylethylammonium m-chlorobenzoate (R)-1a-9f'
_chemical_formula_sum            'C15 H16 Cl N O2'
_chemical_formula_weight         277.50
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90(0)
_cell_angle_beta                 90(0)
_cell_angle_gamma                90(0)
_cell_formula_units_Z            4
_cell_length_a                   7.182(1)
_cell_length_b                   32.302(5)
_cell_length_c                   6.256(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1451.3(6)
_computing_cell_refinement       Crystan-GM
_computing_data_collection       Crystan-GM
_computing_data_reduction        Crystan-GM
_computing_molecular_graphics    Crystan-GM
_computing_publication_material  Crystan-GM
_computing_structure_refinement  Crystan-GM
_computing_structure_solution    Crystan-GM
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           ' Cu K-alpha '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1533
_diffrn_reflns_theta_max         65
_exptl_absorpt_coefficient_mu    23.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      1.27
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.200000
_exptl_crystal_size_mid          0.200000
_exptl_crystal_size_min          0.050000
_refine_diff_density_max         -0.41
_refine_diff_density_min         0.22
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.12902E+02
_refine_ls_hydrogen_treatment    fixed
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1165
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         0.2784
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Count statistics    '
_refine_ls_wR_factor_obs         0.0652
_reflns_number_observed          1406
_reflns_number_total             1459
_reflns_observed_criterion       refl_observed_if_F_>_3.00_sigma(F)
_cod_data_source_file            ja9539960_16.cif
_cod_data_source_block           mclbaa
_cod_original_cell_volume        1451.4(5)
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_original_formula_sum        ' C15 H16 N1 O2 Cl1                        '
_cod_database_code               4117137
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cl1 -0.952300 -0.231900 -0.695110 1.000000 0.106040(1108) Uij
O2 -0.922460 -0.067300 -0.750070 1.000000 0.053700(1422) Uij
O3 -0.824360 -0.048400 -0.429490 1.000000 0.062920(1801) Uij
N4 -0.673940 -0.034490 -1.025230 1.000000 0.042717(1598) Uij
C5 -0.924780 -0.150550 -0.605950 1.000000 0.047877(1922) Uij
C6 -1.001580 -0.121520 -0.260150 1.000000 0.049260(1876) Uij
C7 -0.891190 -0.074200 -0.555950 1.000000 0.044387(1859) Uij
C8 -0.539600 -0.121100 -1.103510 1.000000 0.057483(2357) Uij
C9 -0.941730 -0.116520 -0.473170 1.000000 0.03921(161) Uij
C10 -1.053280 -0.160800 -0.191230 1.000000 0.063613(2494) Uij
C11 -0.480490 -0.048580 -0.968000 1.000000 0.053860(2233) Uij
C12 -0.972590 -0.189210 -0.527890 1.000000 0.058393(2433) Uij
C13 -0.479310 -0.095420 -0.940350 1.000000 0.048187(1981) Uij
C14 -0.417470 -0.112350 -0.750440 1.000000 0.069263(2549) Uij
C15 -0.541890 -0.164170 -1.073290 1.000000 0.072613(3073) Uij
C16 -1.037120 -0.194790 -0.324530 1.000000 0.070113(2951) Uij
C17 -0.481170 -0.180560 -0.884040 1.000000 0.089717(4131) Uij
C18 -0.341860 -0.033250 -1.133600 1.000000 0.097017(4732) Uij
C19 -0.420260 -0.155170 -0.724400 1.000000 0.089987(3701) Uij
H15 -0.583690 -0.181870 -1.186890 1.000000 0(0) Uiso
H17 -0.483070 -0.209960 -0.862340 1.000000 0.10274(3047) Uiso
H8 -0.580700 -0.109300 -1.236310 1.000000 0.0544(197) Uiso
H19 -0.376960 -0.166970 -0.592600 1.000000 0(0) Uiso
H14 -0.374570 -0.094750 -0.637240 1.000000 0(0) Uiso
H18A -0.219060 -0.042550 -1.096410 1.000000 0.08536(3088) Uiso
H18B -0.375960 -0.044150 -1.270910 1.000000 0.04589(2115) Uiso
H18C -0.344360 -0.003550 -1.139610 1.000000 0.09024(2752) Uiso
H11 -0.442990 -0.035880 -0.836000 1.000000 0.07225(2335) Uiso
H4A -0.674640 -0.004890 -1.041130 1.000000 0.05569(1981) Uiso
H4B -0.711440 -0.047190 -1.157230 1.000000 0.07103(2501) Uiso
H4C -0.759840 -0.042390 -0.914830 1.000000 0.05275(2153) Uiso
H5 -0.882180 -0.147450 -0.750450 1.000000 0.07233(2501) Uiso
H6 -1.007380 -0.098120 -0.165450 1.000000 0.06204(2119) Uiso
H10 -1.101780 -0.164200 -0.049330 1.000000 0.10454(3471) Uiso
H16 -1.069920 -0.221890 -0.274530 1.000000 0.07389(2274) Uiso
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 60 0.017000 0.009000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
H 64 0.000000 0.000000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
N 4 0.029000 0.018000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
O 8 0.047000 0.032000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
Cl 4 0.348000 0.702000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
