1,2,4,5-Tetrachloro-3,6-diiodobenzene benzene monosolvate
Bosch, Eric; IUCrData 4 (2019) x190993–; doi:10.1107/S2414314619009933

data_1552118
_publ_section_title
;
 1,2,4,5-Tetrachloro-3,6-diiodobenzene benzene monosolvate
;
_journal_coeditor_code           ZL4031
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x190993
_journal_paper_doi               10.1107/S2414314619009933
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C6 Cl4 I2, C6 H6'
_chemical_formula_moiety         'C6 Cl4 I2, C6 H6'
_chemical_formula_sum            'C12 H6 Cl4 I2'
_chemical_formula_weight         545.77
_chemical_name_systematic
;
1,2,4,5-Tetrachloro-3,6-diiodobenzene benzene monosolvate
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                96.7020(10)
_cell_angle_beta                 92.7280(10)
_cell_angle_gamma                98.5990(10)
_cell_formula_units_Z            1
_cell_length_a                   5.4399(4)
_cell_length_b                   6.3599(4)
_cell_length_c                   11.0232(8)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      3.27
_cell_volume                     373.69(5)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
X-SEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0184
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.251
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    4.901
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       'cut cube'
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0131
_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^)+(0.0129P)^2^+0.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                1634
_reflns_number_total             1668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4031sup1.cif
_cod_data_source_block           I
_cod_database_code               1552118
_cod_database_fobs_code          1552118
_shelx_hkl_checksum              81901
_shelx_res_checksum              19119