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

data_2003390
_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            'C14 H16 O3 S2'
_chemical_formula_weight         296.40
_chemical_name_systematic
;
4,6,7,9,10,12-hexahydrodithieno[3,2-c;2',3'-e][1,4,7]trioxacyclotridecine
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.46(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.999(1)
_cell_length_b                   12.060(2)
_cell_length_c                   14.930(2)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      9.8
_cell_measurement_wavelength     0.70930
_cell_volume                     1406.3(4)
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2842
_diffrn_reflns_reduction_process
;
START-SDP
;
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.3629
_exptl_crystal_density_diffrn    1.3999
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             624.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         >-0.40
_refine_ls_extinction_coef       1.4(2)x10^-7^
_refine_ls_extinction_method     'Stout & Jensen (1968) '
_refine_ls_goodness_of_fit_obs   2.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full-matrix
_refine_ls_number_constraints    0
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.24
_refine_ls_shift/esd_mean        0.04
_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         0.046
_reflns_number_observed          2087
_reflns_number_total             2842
_reflns_observed_criterion       'I~o~ > 2\s(I~o~)'
_cod_data_source_file            na1119.cif
_cod_data_source_block           V
_cod_depositor_comments
;
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.

'_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 

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        1406.34(35)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003390