(1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-1,2-bis(8-quinolinesulfonylamino)ethylenediamine‒acetone (1/1)
Dong, Chune; Zhang, Junlong; Zhang, Liangfu; Yu, Zuolong; Acta Crystallographica Section C 56 (2000) e21–e21; doi:10.1107/S0108270199015991

data_2010572
_publ_section_title
;(1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-1,2-bis(8-quinolinesulfonylamino)ethylenediamine--acetone
 (1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e21
_journal_page_last               e21
_journal_paper_doi               10.1107/S0108270199015991
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C32 H26 N4 O4 S2, C3 H6 O'
_chemical_formula_moiety         'C32 H26 N4 O4 S2, C3 H6 O'
_chemical_formula_sum            'C35 H32 N4 O5 S2'
_chemical_formula_weight         652.77
_chemical_name_systematic
;
(1R,2R)-N,N-bis(8-quinoline sulfonylamino)-1,2-diphenylethylenediamine
acetone (1\1)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.717(2)
_cell_length_b                   9.4950(10)
_cell_length_c                   17.542(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.51
_cell_measurement_theta_min      3.18
_cell_volume                     1606.0(5)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  p4
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5056
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1.42
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .36
_refine_diff_density_max         .211
_refine_diff_density_min         -.179
_refine_ls_abs_structure_details 'Flack (1983), 433 Friedel pairs'
_refine_ls_abs_structure_Flack   -.05(6)
_refine_ls_extinction_coef       .0146(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .944
_refine_ls_R_factor_all          .0415
_refine_ls_R_factor_gt           .0319
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0742
_reflns_number_gt                3405
_reflns_number_total             4159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0144.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010572
_cod_database_fobs_code          2010572