2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol, 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
Eriksson, Johan; Eriksson, Lars; Acta Crystallographica Section C 57 (2001) 1308–1312; doi:10.1107/S0108270101012112

data_2012340
_publ_section_title
;
 2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol,
 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and
 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1308
_journal_page_last               1312
_journal_paper_doi               10.1107/S0108270101012112
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H12 Cl4 O2'
_chemical_formula_sum            'C15 H12 Cl4 O2'
_chemical_formula_weight         366.05
_chemical_name_common            'Tetrachloro bisphenol A'
_chemical_name_systematic
;
3,5,3',5'-Tetrachloro-4,4'-dihydroxy-diphenyl-dimethl-methane
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.675(9)
_cell_length_b                   11.602(3)
_cell_length_c                   10.530(4)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      7.5
_cell_volume                     3136.7(18)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1988)'
_computing_data_reduction        'REDU4 (Stoe, 1988)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Stoe AED2'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .142
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3572
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .754
_exptl_absorpt_correction_T_max  .906
_exptl_absorpt_correction_T_min  .843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .13
_refine_diff_density_max         .28
_refine_diff_density_min         -.32
_refine_ls_extinction_coef       .00102(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          .177
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                1267
_reflns_number_total             2771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_cell_volume        3136.6(17)
_cod_database_code               2012340
_cod_database_fobs_code          2012340