Six-component Molecular Solids, ABC[D1-(x+y)ExFy]2.
Paul, Mithun; Chakraborty, Shaunak; Desiraju, Gautam R.; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12501

data_4127148
_publ_section_title
;
 Six-component Molecular Solids, ABC[D1-(x+y)ExFy]2.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12501
_journal_year                    2018
_chemical_formula_moiety
'C8 H4 S2, C12 H12 N2, C8 H12 N2, 2(C6 H5 Cl O2)'
_chemical_formula_sum            'C40 H38 Cl2 N4 O4 S2'
_chemical_formula_weight         773.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.722(13)
_cell_angle_beta                 97.118(16)
_cell_angle_gamma                94.181(14)
_cell_formula_units_Z            1
_cell_length_a                   7.542(7)
_cell_length_b                   8.625(8)
_cell_length_c                   14.890(13)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.9
_cell_measurement_theta_min      2.4
_cell_volume                     948.5(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10021
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    0.328
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       Block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.1957P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3596
_reflns_number_total             4322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12501_si_003.cif
_cod_data_source_block           QT3
_cod_original_cell_volume        948.4(15)
_cod_database_code               4127148
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2013-2
_shelx_res_checksum              9474
_shelx_hkl_checksum              52312