Bis(nitrato-<i>O</i>,<i>O</i>')bis{2-[2-(2-thienyl)ethynyl]pyridine-<i>N</i>}cobalt(II)
Kooijman, H.; Spek, A. L.; Neenan, T. X.; Driessen, W. L.; Acta Crystallographica Section C 52 (1996) 2191–2193; doi:10.1107/S0108270196005008

data_2005343
_publ_section_title
Bis(nitrato-<i>O</i>,<i>O</i>')bis{2-[2-(2-thienyl)ethynyl]pyridine-<i>N</i>}cobalt(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2191
_journal_page_last               2193
_journal_paper_doi               10.1107/S0108270196005008
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (N O3)2 (C11 H7 N S)2]'
_chemical_formula_structural     'Co (C11 H7 N S)2 (N O3)2 '
_chemical_formula_sum            'C22 H14 Co N4 O6 S2'
_chemical_formula_weight         553.44
_chemical_name_systematic
;
bis(1-(2-pyridyl)-2-(2-thienyl)ethyne-N)-bis(nitrato-O,O')-cobalt(II)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 117.297(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2695(10)
_cell_length_b                   10.376(2)
_cell_length_c                   12.054(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    180
_cell_measurement_theta_max      12.17
_cell_measurement_theta_min      9.92
_cell_volume                     2364.0(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990), PLUTON (Spek, 1995a)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      180
_diffrn_measurement_device
'Enraf Nonius CAD4-T diffractometer (rotating anode)'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4160
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.95
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type
'empirical, refined from \DF (PLATON; Spek, 1995b)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.977
_refine_ls_goodness_of_fit_obs   0.970
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2090
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0865P)^2^]
where P = [max(F~o~^2^,0) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_all         0.1725
_refine_ls_wR_factor_obs         0.1725
_reflns_number_observed          1369
_reflns_number_total             2090
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1076.cif
_cod_data_source_block           S1128A
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005343