Poly[[bis[μ~2~-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 dihydrate]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m482–; doi:10.1107/S1600536813021107

data_2238511
_publ_section_title
;
 Poly[[bis[\m~2~-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 dihydrate]
;
_journal_coeditor_code           IS5295
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m482
_journal_paper_doi               10.1107/S1600536813021107
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Co (N C S)2 (C12 H10 N2)2], C12 H10 N2, 2H2 O'
_chemical_formula_moiety         'C26 H20 Co N6 S2, C12 H10 N2, 2 (H2 O)'
_chemical_formula_sum            'C38 H34 Co N8 O2 S2'
_chemical_formula_weight         757.78
_chemical_name_systematic
;Poly[[bis[\m~2~-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 dihydrate]
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 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            8
_cell_length_a                   22.3698(11)
_cell_length_b                   22.4296(16)
_cell_length_c                   15.3707(7)
_cell_measurement_reflns_used    34972
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      1.61
_cell_volume                     7712.2(8)
_computing_cell_refinement       'X-AREA (Stoe, 2008)'
_computing_data_collection       'X-AREA (Stoe, 2008)'
_computing_data_reduction        'X-AREA (Stoe, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scan'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34972
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.0864
_exptl_crystal_size_mid          0.0527
_exptl_crystal_size_min          0.0295
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.349
_refine_ls_abs_structure_details 'Flack (1983), 4369 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         9556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0477P)^2^+5.5114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                7608
_reflns_number_total             9556
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5295.cif
_cod_data_source_block           I
_cod_database_code               2238511
_cod_database_fobs_code          2238511