(<i>Z</i>)-Perchlorostilbene
Gano, J. E.; Skrzypczak-Jankun, E.; Kirschbaum, K.; Lenoir, D.; Frank, R.; Acta Crystallographica Section C 49 (1993) 1985–1988; doi:10.1107/S0108270193006201

data_2001241
_publ_section_title
;
 (<i>Z</i>)-Perchlorostilbene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1985
_journal_page_last               1988
_journal_paper_doi               10.1107/S0108270193006201
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 Cl12'
_chemical_formula_weight         593.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.12(2)
_cell_angle_beta                 97.660(10)
_cell_angle_gamma                114.75(2)
_cell_formula_units_Z            2.00
_cell_length_a                   8.9610(10)
_cell_length_b                   8.979(2)
_cell_length_c                   13.920(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1004.5(3)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  ' MolEN CIFIN'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'Direct methods (MULTAN; Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4097
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        -8.08
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      1.980
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.4798
_refine_diff_density_min         -0.1558
_refine_ls_extinction_coef       0.36E-06
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.920
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3338
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(F~o~^2^)+0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          3338
_reflns_number_total             3925
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hh1067.cif
_cod_data_source_block           Z-perchlorostilbene
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Updating _geom_angle_atom_site_1 and _geom_angle_atom_site_3 data
 values to establish relationships between rows in different loops.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4Fo^2^/[\s^2^(F~o~^2^)+0.0016F~o~^4^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 4Fo^2^/[\s^2^(F~o~^2^)+0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001241