Poly[tetrakis(selenocyanato-κ<i>N</i>)bis(methanol-κ<i>O</i>)tris(μ-pyrimidine-κ^2^<i>N</i>:<i>N</i>')dicobalt(II)]
Wriedt, Mario; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 66 (2010) m742–; doi:10.1107/S160053681002060X

data_2226516
_publ_section_title
;
 Poly[tetrakis(selenocyanato-\k<i>N</i>)bis(methanol-\k<i>O</i>)tris(\m-pyrimidine-\k^2^<i>N</i>:<i>N</i>')dicobalt(II)]
;
_journal_coeditor_code           HY2313
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m742
_journal_paper_doi               10.1107/S160053681002060X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C N Se)4 (C4 H4 N2)3 (C H4 O)2]'
_chemical_formula_moiety         'C9 H10 Co N5 O Se2'
_chemical_formula_sum            'C9 H10 Co N5 O Se2'
_chemical_formula_weight         421.07
_chemical_name_systematic
;
Poly[tetrakis(selenocyanato-\k<i>N</i>)bis(methanol-\k<i>O</i>)tris(\m-
pyrimidine-\k^2^<i>N</i>:<i>N</i>')dicobalt(II)]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.4069(8)
_cell_length_b                   33.0633(15)
_cell_length_c                   8.3750(3)
_cell_measurement_reflns_used    18545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.35
_cell_volume                     5650.8(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18545
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.362
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.352
_refine_ls_abs_structure_details 'Flack (1983), 1579 Friedel pairs'
_refine_ls_abs_structure_Flack   0.057(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+8.8704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3067
_reflns_number_total             3391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2313.cif
_cod_data_source_block           I
_cod_database_code               2226516
_cod_database_fobs_code          2226516