Crystal structure of (2S,4S,7S)-7,7-dichloro-4-(1-chloro-1-methyl-ethyl)-1-(2,2,2-trichloroethyl)-bicyclo[4.1.0]heptane, C12H16Cl6
Brahim Boualy; Larbi El Firdoussi; Mustapha Ait Ali; Abdallah Karim; Anke Spannenberg; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 631–; doi:

data_8102545
_publ_section_title
;
 Crystal structure of
 (2S,4S,7S)-7,7-dichloro-4-(1-chloro-1-methyl-ethyl)-1-(2,2,2-trichloroethyl)-bicyclo[4.1.0]heptane,
 C12H16Cl6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              631
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C12 H16 Cl6'
_chemical_formula_weight         372.95
_chemical_name_systematic
; 
(2S,4S,7S)-7,7-Dichloro-4-(1-chloro-1-methyl-ethyl)
-1-(2,2,2-trichloro-ethyl)bicyclo[4.1.0]heptane 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0742(3)
_cell_length_b                   9.7189(6)
_cell_length_c                   26.7002(11)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      1.53
_cell_volume                     1576.23(14)
_computing_data_collection       STOE-X-AREA
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24353
_diffrn_reflns_theta_full        26.68
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                3116
_reflns_number_total             3339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2758.cff
_cod_data_source_block           ks783
_cod_original_cell_volume        1576.22(13)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               8102545