Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)
Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P.; Acta Crystallographica Section B 77 (2021) 23–30; doi:10.1107/S2052520620014869

data_2108740
_publ_section_title
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 Crystal structures and dielectric properties of
 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)
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_journal_coeditor_code           RM5041SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              23
_journal_page_last               30
_journal_paper_doi               10.1107/S2052520620014869
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum            'C18 H10 Cl2 O2 S2'
_chemical_formula_weight         393.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                94.972(3)
_cell_angle_beta                 92.244(3)
_cell_angle_gamma                90.968(3)
_cell_formula_units_Z            1
_cell_length_a                   3.8612(2)
_cell_length_b                   8.8249(3)
_cell_length_c                   11.2319(5)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      66.50
_cell_measurement_theta_min      3.95
_cell_volume                     380.91(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'BRUKER AXS (Kappa APEX II Duo)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5028
_diffrn_reflns_theta_full        66.62
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.4094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'red needle'
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.9825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1141
_reflns_number_total             1290
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {4a6e98e2-eab2-49eb-9e01-f012ae442c58}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            rm5041sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2108739--2108740.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2108740
_cod_database_fobs_code          2108740
_publcif_funding_html
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