Five 3,3'-Bridged 2,2'-Dithiophenes
Pilati, T.; Acta Crystallographica Section C 51 (1995) 690–697; doi:10.1107/S0108270194010516

data_2003386
_publ_section_title
;
 Five 3,3'-Bridged 2,2'-Dithiophenes
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              690
_journal_page_last               697
_journal_paper_doi               10.1107/S0108270194010516
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
chemical synthesis (Sannicol\`o, 1994).
;
_chemical_formula_sum            'C9 H6 S2'
_chemical_formula_weight         178.266
_chemical_name_systematic
;
4H-cyclopenta[2,1-b;3,4-b']dithiophene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.40(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.653(1)
_cell_length_b                   11.233(1)
_cell_length_c                   11.388(1)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      8.1
_cell_measurement_wavelength     0.70930
_cell_volume                     1601.2(2)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1983)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  SDP
_computing_structure_solution    'MULTAN (Main et al., 1982)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3126
_diffrn_reflns_reduction_process
;
START-SDP
;
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.562
_exptl_crystal_colour            'colourless: became yellowish'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description
;
crystal sealed in Lindemann glass capillary to prevent sublimation
;
_exptl_crystal_F_000             736.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.22
_refine_diff_density_min         >-0.22
_refine_ls_extinction_coef       3.9(2)x10^-6^
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.951
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         .04
_refine_ls_shift/esd_mean        .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 2F~o~Lp/[\s^2^(I~o~) + (0.02I~o~)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2274
_reflns_number_total             3126
_reflns_observed_criterion       'I~o~ > 2\s(I~o~)'
_cod_data_source_file            na1119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2F~o~Lp/[\s^2^(I~o~) +
(0.02I~o~)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2F~o~Lp/[\s^2^(I~o~) + (0.02I~o~)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1601.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003386