3,3'-Dichlorobiphenyl-4,4'-diaminium sulfate
Qian, Hui-Fen; Huang, Wei; Acta Crystallographica Section E 67 (2011) o2059–; doi:10.1107/S1600536811027905

data_2231076
_publ_section_title
;
 3,3'-Dichlorobiphenyl-4,4'-diaminium sulfate
;
_journal_coeditor_code           FF2021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2059
_journal_paper_doi               10.1107/S1600536811027905
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H12 Cl2 N2 2+, S O4 2-'
_chemical_formula_moiety         'C12 H12 Cl2 N2 2+, O4 S 2-'
_chemical_formula_sum            'C12 H12 Cl2 N2 O4 S'
_chemical_formula_weight         351.20
_chemical_name_systematic
;
3,3'-Dichlorobiphenyl-4,4'-diaminium sulfate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.300(2)
_cell_angle_beta                 81.309(3)
_cell_angle_gamma                88.765(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5475(11)
_cell_length_b                   7.9353(13)
_cell_length_c                   13.363(2)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.614
_cell_measurement_theta_min      2.840
_cell_volume                     680.13(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1825
_reflns_number_total             2369
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2021.cif
_cod_data_source_block           I
_cod_original_cell_volume        680.12(19)
_cod_database_code               2231076
_cod_database_fobs_code          2231076