(1<i>Z</i>,3<i>Z</i>)-1,4-Diphenyl-1,4-bis(<i>p</i>-tolylmethylthio)-1,3-butadiene
Freeman, F.; Lu, H.; Ziller, J. W.; Rodriguez, E.; Acta Crystallographica Section C 51 (1995) 659–661; doi:10.1107/S0108270194007845

data_2003346
_publ_section_title
(1<i>Z</i>,3<i>Z</i>)-1,4-Diphenyl-1,4-bis(<i>p</i>-tolylmethylthio)-1,3-butadiene
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              659
_journal_page_last               661
_journal_paper_doi               10.1107/S0108270194007845
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H30 S2'
_chemical_formula_weight         478.7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                78.411(16)
_cell_angle_beta                 78.381(14)
_cell_angle_gamma                79.439(15)
_cell_formula_units_Z            1
_cell_length_a                   7.3431(13)
_cell_length_b                   7.6239(17)
_cell_length_c                   12.2209(20)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    158
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      11.0
_cell_volume                     649.2(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1868
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.213
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1506
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1506
_reflns_number_total             1634
_reflns_observed_criterion       >3.0\s(F)
_cod_data_source_file            hh1054.cif
_cod_data_source_block           hh1054a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003346