4,4'-Methylenedianilinium bis(3-carboxy-4-hydroxybenzenesulfonate) monohydrate
Du, Guihuan; Liu, Zuli; Chu, Qian; Li, Zhen; Zhang, Suming; Acta Crystallographica Section E 64 (2008) o1947–o1948; doi:10.1107/S1600536808029115

data_2219655
_publ_section_title
;
 4,4'-Methylenedianilinium bis(3-carboxy-4-hydroxybenzenesulfonate)
 monohydrate
;
_journal_coeditor_code           LH2691
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1947
_journal_page_last               o1948
_journal_paper_doi               10.1107/S1600536808029115
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H16 N2 2+, 2C7 H5 O6 S -, H2 O'
_chemical_formula_moiety         'C13 H16 N2 2+, 2(C7 H5 O6 S)-, H2 O'
_chemical_formula_sum            'C27 H28 N2 O13 S2'
_chemical_formula_weight         652.63
_chemical_name_common
'4,4'-Methylenediphenylammonium bis(5-sulfonatosalicylate) monohydrate'
_chemical_name_systematic
;
4,4'-Methylenedianilinium bis(3-carboxy-4-hydroxybenzenesulfonate)
 monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.87690(10)
_cell_length_b                   18.8659(3)
_cell_length_c                   12.9864(2)
_cell_measurement_reflns_used    7439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.67
_cell_volume                     1435.07(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16262
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_details 'Flack (1983), 3009 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.1606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                5671
_reflns_number_total             6379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2691.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1435.06(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2219655
_cod_database_fobs_code          2219655