2,2',5,5'-Tetrachlorobiphenyl (PCB 52)
Miao, X.-S.; Chu, S.-G.; Xu, X.-B.; Jin, X.-L.; Acta Crystallographica Section C 52 (1996) 2582–2583; doi:10.1107/S0108270196006555

data_2005526
_publ_section_title
;
 2,2',5,5'-Tetrachlorobiphenyl (PCB 52)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2582
_journal_page_last               2583
_journal_paper_doi               10.1107/S0108270196006555
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H6 Cl4'
_chemical_formula_sum            'C12 H6 Cl4'
_chemical_formula_weight         292.0
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 94.82(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.909(3)
_cell_length_b                   8.174(2)
_cell_length_c                   11.302(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7.5
_cell_volume                     1188.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            884
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5731
_exptl_absorpt_correction_type
'empirical via \y scans (SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     73
_refine_ls_number_reflns         550
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0135F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.094
_reflns_number_observed          550
_reflns_number_total             773
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            kh1067.cif
_cod_data_source_block           kh1067a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0135F^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^(F) +
0.0135F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1188.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005526