#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222386
loop_
_publ_author_name
'Yao, Rufu'
'Wang, Dong E.'
_publ_section_title
;catena-Poly[[diaquabis(thiocyanato-κN)cobalt(II)]-μ-4,4'-bipyridine-κ²N:N']
 4,4'-bipyridine solvate]
;
_journal_coeditor_code           KP2215
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m813
_journal_paper_doi               10.1107/S1600536809023265
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (N C S)2 (C10 H8 N2) (H2 O)2], C10 H8 N2'
_chemical_formula_moiety         'C12 H12 Co N4 O2 S2, C10 H8 N2'
_chemical_formula_sum            'C22 H20 Co N6 O2 S2'
_chemical_formula_weight         523.51
_chemical_name_systematic
;
catena-Poly[[diaquabis(thiocyanato-κN)cobalt(II)]-μ-4,4'-
bipyridine-κ²N:N'] 4,4'-bipyridine solvate]
;
_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                107.770(2)
_cell_angle_beta                 103.978(2)
_cell_angle_gamma                97.038(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4433(11)
_cell_length_b                   9.0147(11)
_cell_length_c                   10.1114(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.981
_cell_volume                     612.66(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and \ws'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3522
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             269
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0423
_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/[σ²(Fo²)+(0.0744P)²+0.3257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2191
_reflns_number_total             2359
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2215.cif
_cod_data_source_block           I
_cod_database_code               2222386
_cod_database_fobs_code          2222386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.5000 0.5000 0.5000 0.03359(17) Uani d S 1 . .
S S1 0.93240(12) 0.61882(16) 0.23801(12) 0.0837(4) Uani d . 1 . .
O O1 0.3666(3) 0.6731(2) 0.4436(2) 0.0453(4) Uani d D 1 . .
H H1B 0.251(3) 0.659(4) 0.418(4) 0.068 Uiso d D 1 . .
H H1C 0.403(4) 0.719(4) 0.394(3) 0.068 Uiso d D 1 . .
N N2 0.6824(3) 0.5256(3) 0.3768(2) 0.0467(5) Uani d . 1 . .
N N5 0.2992(3) 0.3143(2) 0.3142(2) 0.0365(4) Uani d . 1 . .
C C1 0.2050(4) 0.1832(3) 0.3238(3) 0.0439(6) Uani d . 1 . .
H H1A 0.2201 0.1757 0.4154 0.053 Uiso calc R 1 . .
C C2 0.0868(4) 0.0590(3) 0.2048(3) 0.0433(6) Uani d . 1 . .
H H2A 0.0247 -0.0295 0.2172 0.052 Uiso calc R 1 . .
C C3 0.0605(3) 0.0664(3) 0.0661(2) 0.0326(5) Uani d . 1 . .
C C4 0.1567(4) 0.2036(3) 0.0576(2) 0.0390(5) Uani d . 1 . .
H H4 0.1423 0.2157 -0.0322 0.047 Uiso calc R 1 . .
C C5 0.2730(4) 0.3217(3) 0.1814(2) 0.0398(5) Uani d . 1 . .
H H5 0.3369 0.4115 0.1721 0.048 Uiso calc R 1 . .
C C21 0.7868(4) 0.5654(3) 0.3206(3) 0.0439(6) Uani d . 1 . .
N N7 0.4547(4) 0.8112(3) 0.2551(3) 0.0652(7) Uani d . 1 . .
C C11 0.5596(5) 0.9552(4) 0.2955(4) 0.0664(8) Uani d . 1 . .
H H11 0.6222 1.0072 0.3939 0.080 Uiso calc R 1 . .
C C12 0.5829(5) 1.0347(4) 0.2006(3) 0.0579(7) Uani d . 1 . .
H H12 0.6588 1.1365 0.2356 0.070 Uiso calc R 1 . .
C C13 0.4917(4) 0.9604(3) 0.0537(3) 0.0458(6) Uani d . 1 . .
C C14 0.3805(5) 0.8079(4) 0.0096(4) 0.0590(7) Uani d . 1 . .
H H14 0.3170 0.7522 -0.0881 0.071 Uiso calc R 1 . .
C C15 0.3664(6) 0.7408(4) 0.1137(4) 0.0695(9) Uani d . 1 . .
H H15 0.2901 0.6397 0.0828 0.083 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Co1 N2 2_666 . 180.0 ?
N2 Co1 O1 2_666 . 90.16(9) ?
N2 Co1 O1 . . 89.84(9) ?
N2 Co1 O1 2_666 2_666 89.84(9) ?
N2 Co1 O1 . 2_666 90.16(9) ?
O1 Co1 O1 . 2_666 180.0 ?
N2 Co1 N5 2_666 . 88.84(8) ?
N2 Co1 N5 . . 91.16(8) ?
O1 Co1 N5 . . 90.36(7) ?
O1 Co1 N5 2_666 . 89.64(7) ?
N2 Co1 N5 2_666 2_666 91.16(8) ?
N2 Co1 N5 . 2_666 88.84(8) ?
O1 Co1 N5 . 2_666 89.64(7) ?
O1 Co1 N5 2_666 2_666 90.36(7) ?
N5 Co1 N5 . 2_666 180.0 ?
Co1 O1 H1B . . 121(2) ?
Co1 O1 H1C . . 121(2) ?
H1B O1 H1C . . 106(3) ?
C21 N2 Co1 . . 169.0(2) ?
C5 N5 C1 . . 116.7(2) ?
C5 N5 Co1 . . 120.28(15) ?
C1 N5 Co1 . . 122.85(15) ?
N5 C1 C2 . . 123.3(2) ?
N5 C1 H1A . . 118.3 ?
C2 C1 H1A . . 118.3 ?
C1 C2 C3 . . 119.9(2) ?
C1 C2 H2A . . 120.1 ?
C3 C2 H2A . . 120.1 ?
C4 C3 C2 . . 116.3(2) ?
C4 C3 C3 . 2 121.7(2) ?
C2 C3 C3 . 2 122.0(3) ?
C5 C4 C3 . . 120.3(2) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
N5 C5 C4 . . 123.5(2) ?
N5 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
N2 C21 S1 . . 178.8(3) ?
C11 N7 C15 . . 116.2(3) ?
N7 C11 C12 . . 124.3(3) ?
N7 C11 H11 . . 117.8 ?
C12 C11 H11 . . 117.8 ?
C13 C12 C11 . . 119.1(3) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C12 C13 C14 . . 117.1(3) ?
C12 C13 C13 . 2_675 121.9(3) ?
C14 C13 C13 . 2_675 121.0(3) ?
C15 C14 C13 . . 118.8(3) ?
C15 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
N7 C15 C14 . . 124.4(3) ?
N7 C15 H15 . . 117.8 ?
C14 C15 H15 . . 117.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N2 2_666 2.089(2) y
Co1 N2 . 2.089(2) y
Co1 O1 . 2.0964(19) y
Co1 O1 2_666 2.0964(19) y
Co1 N5 . 2.1625(18) y
Co1 N5 2_666 2.1625(18) y
S1 C21 . 1.630(3) ?
O1 H1B . 0.817(18) ?
O1 H1C . 0.813(17) ?
N2 C21 . 1.151(3) ?
N5 C5 . 1.333(3) ?
N5 C1 . 1.341(3) ?
C1 C2 . 1.378(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.393(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.388(3) ?
C3 C3 2 1.486(4) ?
C4 C5 . 1.374(3) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
N7 C11 . 1.318(5) ?
N7 C15 . 1.330(5) ?
C11 C12 . 1.390(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.382(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.394(4) ?
C13 C13 2_675 1.490(5) ?
C14 C15 . 1.382(4) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1C N7 . 0.82(3) 1.92(3) 2.732(3) 171(3) y
O1 H1B S1 1_455 0.82(3) 2.52(3) 3.279(2) 154(3) y
