Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
Harrison, Jerry Joe Ebow Kingsley; Kingsford-Adaboh, Robert; Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 66 (2010) o2168–; doi:10.1107/S1600536810029764

data_2227144
_publ_section_title
;
 Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
;
_journal_coeditor_code           ZL2291
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2168
_journal_paper_doi               10.1107/S1600536810029764
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C7 H9 Cl N +, C9 H6 O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C7 H9 Cl N +), C9 H6 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C23 H28 Cl2 N2 O6'
_chemical_formula_weight         499.39
_chemical_name_systematic
;
Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.3832(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.3487(7)
_cell_length_b                   9.7903(5)
_cell_length_c                   14.3496(6)
_cell_measurement_reflns_used    19587
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2371.08(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22684
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5404
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.8144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4801
_reflns_number_total             5404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2291.cif
_cod_data_source_block           I
_cod_original_cell_volume        2371.07(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H28 Cl2 N2 O6 '
_cod_database_code               2227144
_cod_database_fobs_code          2227144