(1<i>S</i>,4<i>R</i>)-1,2,3,4,7,7-Hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hepta-2,5-diene
Wilson, Zakiya S.; Davila, Alfonso; McLaughlin, Mark L.; Watkins, Steven F.; Fronczek, Frank R.; Acta Crystallographica Section E 63 (2007) o303–o305; doi:10.1107/S1600536806052676

data_2211925
_publ_section_title
(1<i>S</i>,4<i>R</i>)-1,2,3,4,7,7-Hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hepta-2,5-diene
_journal_coeditor_code           SA2026
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o303
_journal_page_last               o305
_journal_paper_doi               10.1107/S1600536806052676
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H4 Cl8'
_chemical_formula_moiety         'C9 H4 Cl8'
_chemical_formula_sum            'C9 H4 Cl8'
_chemical_formula_weight         395.72
_chemical_name_systematic
(1S,4R)-1,2,3,4,7,7-Hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hept-2,5-diene
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5180(10)
_cell_length_b                   8.5180(10)
_cell_length_c                   38.236(5)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.8
_cell_volume                     2774.3(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
'Nonius KappaCCD area-detector (with Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            17778
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         34.9
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'Flack (1983), with 2143 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.025
_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^)+(0.0061P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                4162
_reflns_number_total             5705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2026.cif
_cod_data_source_block           I
_cod_database_code               2211925
_cod_database_fobs_code          2211925