(1<i>Z</i>,3<i>Z</i>)-1,4-Diphenyl-1,4-bis(3-chlorophenylmethylthio)buta-1,3-diene
Freeman, F.; Lu, H.; Ziller, J. W.; Acta Crystallographica Section C 52 (1996) 1207–1209; doi:10.1107/S0108270195012108

data_2004834
_publ_section_title
(1<i>Z</i>,3<i>Z</i>)-1,4-Diphenyl-1,4-bis(3-chlorophenylmethylthio)buta-1,3-diene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1207
_journal_page_last               1209
_journal_paper_doi               10.1107/S0108270195012108
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C30 H24 Cl2 S2'
_chemical_formula_sum            'C30 H24 Cl2 S2'
_chemical_formula_weight         519.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 107.217(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0354(8)
_cell_length_b                   6.3471(5)
_cell_length_c                   15.8833(14)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    168
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     1255.25(17)
_computing_cell_refinement       'Churchill, Lashewyez & Rottella (1977)'
_computing_data_reduction
;UCLA Crystallographic Computing Package (Strouse, 1981), SHELXTL-Plus88
(Sheldrick, 1988)
;
_computing_molecular_graphics    SHELXTL-Plus88
_computing_publication_material  SHELXTL-Plus88
_computing_structure_refinement  SHELXTL-Plus88
_computing_structure_solution    SHELXTL-Plus88
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2564
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1987
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(|F~o~|)+0.001(|F~o~|)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1987
_reflns_number_total             2125
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            bk1148.cif
_cod_data_source_block           bk1148a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(|F~o~|)+0.001(|F~o~|)^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~o~|)+0.001(|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004834