2,2',5,5'-Tetrachlorobenzidine
Ugono, Onome; Douglas Jr, Marcel; Rath, Nigam P.; Beatty, Alicia M.; Acta Crystallographica Section E 66 (2010) o2285–; doi:10.1107/S1600536810030886

data_2227414
_publ_section_title
;
 2,2',5,5'-Tetrachlorobenzidine
;
_journal_coeditor_code           FJ2305
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2285
_journal_paper_doi               10.1107/S1600536810030886
_journal_volume                  66
_journal_year                    2010
_chemical_formula_analytical     'C12 H8 Cl4 N2'
_chemical_formula_iupac          'C12 H8 Cl4 N2'
_chemical_formula_moiety         'C12 H8 Cl4 N2'
_chemical_formula_structural     'C12 H8 Cl4 N2'
_chemical_formula_sum            'C12 H8 Cl4 N2'
_chemical_formula_weight         322.00
_chemical_melting_point_gt       309
_chemical_melting_point_lt       311
_chemical_name_common            2,2',5,5'-Tetrachlorobenzidine
_chemical_name_systematic
;
2,2',5,5'-Tetrachlorobenzidine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.872(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2346(11)
_cell_length_b                   3.8767(2)
_cell_length_c                   18.1573(19)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.41
_cell_measurement_theta_min      4.51
_cell_volume                     1208.77(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11878
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.44
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.8062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       blocks
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.672
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0404P)^2^+0.5838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2595
_reflns_number_total             2961
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2305.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2227414
_cod_database_fobs_code          2227414