#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005526
loop_
_publ_author_name
'Miao, X.-S.'
'Chu, S.-G.'
'Xu, X.-B.'
'Jin, X.-L.'
_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       ω/2θ
_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/[σ²(F) + 0.0135F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) 0.6341(2) 0.1181(3) 0.4071(2) 0.063(1)
Cl(2) 0.3101(2) 0.4524(4) 0.7035(2) 0.063(1)
C(1) 0.4905(5) 0.2829(10) 0.6851(6) 0.036(2)
C(2) 0.5611(6) 0.2119(10) 0.6140(6) 0.040(2)
C(3) 0.5430(6) 0.2096(11) 0.4918(8) 0.047(3)
C(4) 0.4540(6) 0.2756(12) 0.4331(7) 0.055(3)
C(5) 0.3829(6) 0.3475(11) 0.5028(7) 0.049(3)
C(6) 0.4017(5) 0.3541(10) 0.6233(7) 0.041(3)
H(2) .6236 .1634 .6504 .080
H(4) .4419 .2712 .3482 .080
H(5) .3198 .3932 .4658 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(6) . 115.4(6) yes
C(6) C(1) C(1) 4_656 123.6(7) yes
Cl(1) C(3) C(2) . 119.2(6) yes
C(2) C(3) C(4) . 122.5(8) yes
C(4) C(5) C(6) . 120.8(7) yes
Cl(2) C(6) C(5) . 117.7(6) yes
C(2) C(1) C(1) 4_656 121.0(7) yes
C(1) C(2) C(3) . 121.2(7) yes
Cl(1) C(3) C(4) . 118.3(7) yes
C(3) C(4) C(5) . 117.0(7) yes
Cl(2) C(6) C(1) . 119.2(6) yes
C(1) C(6) C(5) . 123.0(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(3) . 1.746(9) yes
C(1) C(2) . 1.392(10) yes
C(1) C(1) 4_656 1.467(14) yes
C(3) C(4) . 1.386(11) yes
C(5) C(6) . 1.364(11) yes
Cl(2) C(6) . 1.746(8) yes
C(1) C(6) . 1.416(10) yes
C(2) C(3) . 1.382(11) yes
C(4) C(5) . 1.389(12) yes
