Poly[[μ~4~-bis(4-pyridylcarbonyl)piperazine-κ^4^<i>N</i>:<i>N</i>':<i>O</i>:<i>O</i>']bis(thiocyanato-κ<i>N</i>)cobalt(II)]
Wilseck, Zachary M.; LaDuca, Robert L.; Acta Crystallographica Section E 66 (2010) m713–; doi:10.1107/S160053681001915X

data_2226172
_publ_section_title
;
 Poly[[\m~4~-bis(4-pyridylcarbonyl)piperazine-\k^4^<i>N</i>:<i>N</i>':<i>O</i>:<i>O</i>']bis(thiocyanato-\k<i>N</i>)cobalt(II)]
;
_journal_coeditor_code           HY2308
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m713
_journal_paper_doi               10.1107/S160053681001915X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (N C S)2 (C16 H16 N4 O2)]'
_chemical_formula_moiety         'C18 H16 Co N6 O2 S2'
_chemical_formula_sum            'C18 H16 Co N6 O2 S2'
_chemical_formula_weight         471.44
_chemical_name_systematic
;
Poly[[\m~4~-bis(4-pyridylcarbonyl)piperazine-
\k^4^<i>N</i>:<i>N</i>':<i>O</i>:<i>O</i>']bis(thiocyanato-
\k<i>N</i>)cobalt(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.080(2)
_cell_angle_beta                 102.264(2)
_cell_angle_gamma                119.136(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7410(14)
_cell_length_b                   7.8943(15)
_cell_length_c                   9.801(3)
_cell_measurement_reflns_used    6955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.27
_cell_volume                     479.58(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             241
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0458P)^2^+0.1032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                1646
_reflns_number_total             1753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2308.cif
_cod_data_source_block           I
_cod_original_cell_volume        479.58(18)
_cod_database_code               2226172
_cod_database_fobs_code          2226172