A triclinic polymorph of poly[[bis[μ-1,2-bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']bis(thiocyanato-κ<i>N</i>)cobalt(II)] 1,2-bis(pyridin-4-yl)ethene monosolvate]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m733–m734; doi:10.1107/S1600536812019009

data_2234917
_publ_section_title
;
 A triclinic polymorph of
 poly[[bis[\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>']bis(thiocyanato-\k<i>N</i>)cobalt(II)]
 1,2-bis(pyridin-4-yl)ethene monosolvate]
;
_journal_coeditor_code           BT5886
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m733
_journal_page_last               m734
_journal_paper_doi               10.1107/S1600536812019009
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N C S)2 (C12 H10 N2)2], C12 H10 N2'
_chemical_formula_moiety         'C26 H20 Co N6 S2, C12 H10 N2'
_chemical_formula_sum            'C38 H30 Co N8 S2'
_chemical_formula_weight         721.75
_chemical_name_systematic
;
Poly[[bis[\m-1,2-bis(pyridin-4-yl)ethene-
\k^2^<i>N</i>:<i>N</i>']bis(thiocyanato-\k<i>N</i>)cobalt(II)]
1,2-bis(pyridin-4-yl)ethene monosolvate]
;
_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                99.892(10)
_cell_angle_beta                 90.547(11)
_cell_angle_gamma                91.269(11)
_cell_formula_units_Z            6
_cell_length_a                   13.7954(14)
_cell_length_b                   13.8916(13)
_cell_length_c                   27.848(2)
_cell_measurement_reflns_used    15899
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      1.64
_cell_volume                     5255.7(8)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_reduction        '<i>X-RED32</i> (Stoe & Cie, 2008)'
_computing_molecular_graphics
'XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'CIFTAB  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15899
_diffrn_reflns_theta_full        24.05
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2238
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.680
_refine_ls_extinction_coef       0.0054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         15899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                11067
_reflns_number_total             15899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5886.cif
_cod_data_source_block           I
_cod_database_code               2234917
_cod_database_fobs_code          2234917