Centrosymmetric molecular strings in the hydrogen-bonded structure of 4,4'-bipyridyl–4,4'-thiodiphenol (3/2)
Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section C 55 (1999) 1890–1892; doi:10.1107/S0108270199008963

data_2009189
_publ_section_title
;
 Centrosymmetric molecular strings in the hydrogen-bonded structure of
 4,4'-bipyridyl--4,4'-thiodiphenol (3/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1890
_journal_page_last               1892
_journal_paper_doi               10.1107/S0108270199008963
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '3C10 H8 N2, 2C12 H10 O2 S'
_chemical_formula_sum            'C54 H44 N6 O4 S2'
_chemical_formula_weight         905.09
_chemical_name_systematic
;
4,4'-Bipyridyl--4,4--thiodiphenol (3/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.311(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7378(10)
_cell_length_b                   5.5717(2)
_cell_length_c                   25.6759(11)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.18
_cell_volume                     2215.60(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and  PLATON (Spek, 1999)'
_computing_publication_material
'SHELXL-97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.070
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22794
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                3338
_reflns_number_total             5045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1306.cif
_cod_data_source_block           9914
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        2215.60(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009189
_cod_database_fobs_code          2009189