4,5,4',5'-Tetrakis(2-methyl-thiophen-3-yl)-[2,2']bi[[1,3]dithiolylidene]
Gelbrich, Thomas; Roberts-Bleming, Susan J.; Kalaji, Maher; Murphy, Patrick J.; Hursthouse, Michael B.; Acta Crystallographica Section E 57 (2001) o1143–o1144; doi:10.1107/S1600536801018529

data_2200625
_publ_section_title
;
 4,5,4',5'-Tetrakis(2-methyl-thiophen-3-yl)-[2,2']bi[[1,3]dithiolylidene]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1143
_journal_page_last               o1144
_journal_paper_doi               10.1107/S1600536801018529
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H20 S8'
_chemical_formula_sum            'C26 H20 S8'
_chemical_formula_weight         588.90
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.212(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.083(2)
_cell_length_b                   10.0911(10)
_cell_length_c                   20.304(2)
_cell_measurement_reflns_used    11446
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.9
_cell_volume                     5207.3(8)
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .914
_diffrn_measured_fraction_theta_max .914
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1172
_diffrn_reflns_av_sigmaI/netI    .1348
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11126
_diffrn_reflns_theta_full        23.48
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .702
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle cut from platelet'
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .01
_refine_diff_density_max         .488
_refine_diff_density_min         -.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          .1458
_refine_ls_R_factor_gt           .0716
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1378
_reflns_number_gt                1961
_reflns_number_total             3519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5207.5(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200625