Crystal structure and Hirshfeld surface analysis of (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
Alikhanova, Aygun I.; Atioğlu, Zeliha; Akkurt, Mehmet; Mlowe, Sixberth; Acta Crystallographica Section E 77 (2021) 775–779; doi:10.1107/S2056989021006952

data_2243866
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
;
_journal_coeditor_code           VM2251
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              775
_journal_page_last               779
_journal_paper_doi               10.1107/S2056989021006952
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C24 H16 Cl12 N2 O4'
_chemical_formula_moiety         'C24 H16 Cl12 N2 O4'
_chemical_formula_sum            'C24 H16 Cl12 N2 O4'
_chemical_formula_weight         821.79
_chemical_name_systematic
(3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-Hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.4990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9549(3)
_cell_length_b                   10.5908(4)
_cell_length_c                   16.6043(6)
_cell_measurement_reflns_used    7701
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.30
_cell_volume                     1531.24(10)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12567
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.300
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.7545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                3141
_reflns_number_total             3403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2251sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243866
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.744
_shelx_hkl_checksum              54451
_shelx_res_checksum              34173
_cod_database_fobs_code 2243866