<i>catena</i>-Poly[dinitratocobalt(II)-μ-2,5-bis{2-(2-pyridyl)ethynyl}thiophene-<i>N</i>:<i>N</i>'], [Co(NO~3~)~2~(C~18~H~10~N~2~S)]~3~
Driessen, W. L.; Neenan, T. X.; Acta Crystallographica Section C 52 (1996) 59–61; doi:10.1107/S0108270195008535

data_2004421
_publ_contact_author
;
     Dr Willem L. Driessen
     Leiden Institute of Chemistry
     Gorlaeus Laboratories, Leiden University
     PO Box 9502
     2300 RA Leiden
     The Netherlands
;
_publ_section_title
;<i>catena</i>-Poly[dinitratocobalt(II)-\m-2,5-bis{2-(2-pyridyl)ethynyl}thiophene-<i>N</i>:<i>N</i>'],
 [Co(NO~3~)~2~(C~18~H~10~N~2~S)]~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              59
_journal_page_last               61
_journal_paper_doi               10.1107/S0108270195008535
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (N O3)2 (C18 H10 N2 S)]3'
_chemical_formula_moiety         'C54 H30 Co3 N12 O18 S3'
_chemical_formula_sum            'C54 H30 Co3 N12 O18 S3'
_chemical_formula_weight         1407.88
_chemical_name_systematic
;
catena-(tris{\m-2,5-bis[2-(2'-pyridyl)-
ethynyl]thiophene-N,N'-dinitratocobalt(II)})
;
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.9(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.51(1)
_cell_length_b                   15.178(5)
_cell_length_c                   25.66(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     5780(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Xtal ADDREF SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'Xtal BONDLA CIFIO'
_computing_structure_refinement  'Xtal CRYLSQ'
_computing_structure_solution    'Xtal SIMPEL'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7028
_diffrn_reflns_theta_max         21.95
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        '12.6 (corrected)'
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       'oblong blocks'
_exptl_crystal_F_000             2843.38
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.1
_refine_diff_density_min         -.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.617
_refine_ls_goodness_of_fit_obs   2.271
_refine_ls_hydrogen_treatment    'noref, fixed B'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     391
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .165
_refine_ls_R_factor_obs          .060
_refine_ls_shift/esd_max         .227
_refine_ls_shift/esd_mean        .012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          2925
_reflns_number_total             7028
_reflns_observed_criterion       refl_observed_if_Inet_>_2_sigma(Inet)
_cod_data_source_file            na1163.cif
_cod_data_source_block           txn34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5780(8)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004421