<i>meso</i>-2,2,2',2'-Tetrachloro-1,1'-diphenyl-1,1'-bicyclopropyl and <i>meso</i>-2,2,2',2'-Tetrabromo-1,1'-diphenyl-1,1'-bicyclopropyl
Lam, Y.-L.; Koh, L.-L.; Huang, H.-H.; Acta Crystallographica Section C 53 (1997) 499–504; doi:10.1107/S0108270196015090

data_2006039
_publ_section_title
;
 <i>meso</i>-2,2,2',2'-Tetrachloro-1,1'-diphenyl-1,1'-bicyclopropyl and
 <i>meso</i>-2,2,2',2'-Tetrabromo-1,1'-diphenyl-1,1'-bicyclopropyl
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              499
_journal_page_last               504
_journal_paper_doi               10.1107/S0108270196015090
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 H14 Br4'
_chemical_formula_weight         549.9
_chemical_name_systematic
;
Meso-1,1'-diphenyl-2,2,2',2'-tetrabromobicyclopropyl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                87.19(2)
_cell_angle_beta                 85.51(2)
_cell_angle_gamma                78.87(2)
_cell_formula_units_Z            2
_cell_length_a                   8.432(2)
_cell_length_b                   9.586(2)
_cell_length_c                   11.187(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     884.0(3)
_computing_cell_refinement       'Siemens P3 Software'
_computing_data_collection       'Siemens P3 Software (Siemens, 1991)'
_computing_data_reduction        'XDISK and XEMP (Siemens, 1989a,b)'
_computing_molecular_graphics    'XP SHELXTL-PLUS, ORTEP (Johnson, 1965)'
_computing_publication_material  'XPUB SHELXTL-PLUS'
_computing_structure_refinement  'XLS SHELXTL-PLUS'
_computing_structure_solution    'XS SHELXTL-PLUS (Siemens, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w 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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3075
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.099
_exptl_absorpt_correction_T_max  0.162
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   '\y-scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   0.92
_refine_ls_goodness_of_fit_obs   0.77
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_restrained_S_obs      0.77
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0034Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0645
_refine_ls_wR_factor_obs         0.0547
_reflns_number_observed          2229
_reflns_number_total             2866
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1102.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo) +
0.0034Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.0034Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006039