<i>meso</i>-1,2-Diphenylethylenediammonium bis(hydrogen squarate)
Ramasubramanian, R.; Kumaresan, S.; Sridhar, B.; David Stephen, A.; Kumaradhas, P.; Acta Crystallographica Section E 63 (2007) o3034–o3035; doi:10.1107/S1600536807023343

data_2213781
_publ_section_title
;
 <i>meso</i>-1,2-Diphenylethylenediammonium bis(hydrogen squarate)
;
_journal_coeditor_code           HB2358
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3034
_journal_page_last               o3035
_journal_paper_doi               10.1107/S1600536807023343
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 N2 2+ , 2C4 H O4 -'
_chemical_formula_moiety         'C14 H18 N2 2+ , 2C4 H O4 -'
_chemical_formula_sum            'C22 H20 N2 O8'
_chemical_formula_weight         440.4
_chemical_name_systematic
;
meso-1,2-Diphenylethylenediammonium bis(hydrogen squarate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.765(2)
_cell_angle_beta                 80.552(2)
_cell_angle_gamma                68.4200(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3817(6)
_cell_length_b                   7.3925(7)
_cell_length_c                   11.5034(11)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      1.8
_cell_volume                     497.80(8)
_computing_cell_refinement       'Program (Reference)?'
_computing_data_collection       'Program (Reference)?'
_computing_data_reduction        'Program (Reference)?'
_computing_molecular_graphics    'Program (Reference)?'
_computing_publication_material  'WinGX (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5658
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.186
_refine_ls_extinction_coef       0.15(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.1006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2144
_reflns_number_total             2276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2358.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2213781
_cod_database_fobs_code          2213781