2,2,3,3-Tetrachloro-1,4-diphenylbicyclo[2.2.0]hexane, a Strained Bicyclic System
Boese, Roland; Roth, Wolfgang R.; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja; Acta Crystallographica Section C 54 (1998) IUC9800072–; doi:10.1107/S0108270198099107

data_2008014
_publ_section_title
;
 2,2,3,3-Tetrachloro-1,4-diphenylbicyclo[2.2.0]hexane, a Strained
 Bicyclic System
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800072
_journal_paper_doi               10.1107/S0108270198099107
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C18 H14 Cl4'
_chemical_formula_weight         372.09
_chemical_name_systematic
;
 1,4-Diphenyl-2,2,3,3-tetrachlorbicyclo[2.2.0]hexane
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.58720(10)
_cell_length_b                   11.1006(2)
_cell_length_c                   19.66480(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.77
_cell_volume                     1656.22(4)
_computing_cell_refinement       'SAINT Vers.4.050 (Siemens, 1995)'
_computing_data_collection       'SMART Vers.4.209 (Siemens, 1995)'
_computing_data_reduction        'SAINT Vers.4.050 (Siemens, 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type
'Siemens SMART CCD area detector system three axis platform'
_diffrn_measurement_method
;
Full-sphere data collection in omega at 0.3\% scan width,
120 frames, phi = 0\%,  in phi at 0.3\% scan width four runs with 600 frames,
omega = 135, 143, 156, 169 (\%).
;
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14665
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Siemens SADABS program multi-scan (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(6)
_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     199
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.2665P] where P = (Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                3073
_reflns_number_total             3311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0070.cif
_cod_data_source_block           qa0070
_cod_database_code               2008014