#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/79/2217910.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_2217910
loop_
_publ_author_name
'Jia, LI'
'Kong, Ling-Qian'
'Li, Da-Cheng'
_publ_section_title
;
 cis-Bis(2,2'-bipyridyl)dicyanatocobalt(II)
;
_journal_coeditor_code           FI2060
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m582
_journal_paper_doi               10.1107/S1600536808007617
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (N C O)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C22 H16 Co N6 O2'
_chemical_formula_sum            'C22 H16 Co N6 O2'
_chemical_formula_weight         455.34
_chemical_name_systematic        ?
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.148(12)
_cell_length_b                   9.774(8)
_cell_length_c                   15.253(13)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.776
_cell_measurement_theta_min      2.533
_cell_volume                     2109(3)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       'φ & ω'
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10457
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.7856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '[SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+2.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1009
_reflns_number_total             1870
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2n2ab
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               2217910
_cod_database_fobs_code          2217910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Co Co1 0.5000 1.02936(6) 0.7500 0.0514(2) Uani d S 1
N N1 0.45099(19) 1.1668(3) 0.6615(2) 0.0780(10) Uani d . 1
N N2 0.42837(17) 0.8651(2) 0.68223(17) 0.0525(7) Uani d . 1
N N3 0.36432(16) 1.0105(3) 0.81603(17) 0.0538(7) Uani d . 1
O O1 0.4129(2) 1.3351(3) 0.5593(2) 0.1331(13) Uani d . 1
C C1 0.4337(2) 1.2469(5) 0.6118(3) 0.0737(12) Uani d . 1
C C2 0.3390(2) 0.8363(3) 0.7088(2) 0.0501(8) Uani d . 1
C C3 0.2898(2) 0.7277(4) 0.6735(2) 0.0655(10) Uani d . 1
H H3 0.2289 0.7081 0.6927 0.079 Uiso calc R 1
C C4 0.3309(3) 0.6491(4) 0.6103(3) 0.0802(12) Uani d . 1
H H4 0.2983 0.5754 0.5863 0.096 Uiso calc R 1
C C5 0.4205(3) 0.6794(4) 0.5821(2) 0.0738(11) Uani d . 1
H H5 0.4496 0.6275 0.5388 0.089 Uiso calc R 1
C C6 0.4657(2) 0.7879(4) 0.6196(2) 0.0669(10) Uani d . 1
H H6 0.5263 0.8090 0.6002 0.080 Uiso calc R 1
C C7 0.3019(2) 0.9245(3) 0.7788(2) 0.0511(9) Uani d . 1
C C8 0.2077(2) 0.9216(3) 0.8059(3) 0.0676(10) Uani d . 1
H H8 0.1645 0.8642 0.7784 0.081 Uiso calc R 1
C C9 0.1797(3) 1.0036(4) 0.8731(3) 0.0808(13) Uani d . 1
H H9 0.1172 1.0020 0.8921 0.097 Uiso calc R 1
C C10 0.2434(3) 1.0881(4) 0.9122(2) 0.0804(12) Uani d . 1
H H10 0.2256 1.1444 0.9585 0.096 Uiso calc R 1
C C11 0.3354(2) 1.0883(3) 0.8814(2) 0.0685(10) Uani d . 1
H H11 0.3790 1.1460 0.9082 0.082 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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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
N1 Co1 N1 3_656 . 97.0(2) y
N1 Co1 N2 3_656 . 166.18(11) y
N1 Co1 N2 . . 90.76(12) y
N1 Co1 N2 3_656 3_656 90.76(12) y
N1 Co1 N2 . 3_656 166.18(11) y
N2 Co1 N2 . 3_656 84.07(14) y
N1 Co1 N3 3_656 . 92.83(12) y
N1 Co1 N3 . . 93.59(11) y
N2 Co1 N3 . . 75.22(11) y
N2 Co1 N3 3_656 . 97.44(10) y
N1 Co1 N3 3_656 3_656 93.59(11) y
N1 Co1 N3 . 3_656 92.83(12) y
N2 Co1 N3 . 3_656 97.44(10) y
N2 Co1 N3 3_656 3_656 75.22(11) y
N3 Co1 N3 . 3_656 170.29(13) y
C1 N1 Co1 . . 172.6(3) ?
C6 N2 C2 . . 117.9(3) ?
C6 N2 Co1 . . 125.4(2) ?
C2 N2 Co1 . . 116.6(2) ?
C11 N3 C7 . . 118.4(3) ?
C11 N3 Co1 . . 125.1(2) ?
C7 N3 Co1 . . 115.9(2) ?
N1 C1 O1 . . 178.3(5) ?
N2 C2 C3 . . 120.9(3) ?
N2 C2 C7 . . 115.3(3) ?
C3 C2 C7 . . 123.7(3) ?
C4 C3 C2 . . 119.6(3) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.6(4) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 118.1(4) ?
C6 C5 H5 . . 121.0 ?
C4 C5 H5 . . 121.0 ?
N2 C6 C5 . . 123.8(3) ?
N2 C6 H6 . . 118.1 ?
C5 C6 H6 . . 118.1 ?
N3 C7 C8 . . 121.0(3) ?
N3 C7 C2 . . 116.1(3) ?
C8 C7 C2 . . 123.0(3) ?
C9 C8 C7 . . 119.3(3) ?
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
C8 C9 C10 . . 119.7(3) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
C9 C10 C11 . . 118.4(4) ?
C9 C10 H10 . . 120.8 ?
C11 C10 H10 . . 120.8 ?
N3 C11 C10 . . 123.2(3) ?
N3 C11 H11 . . 118.4 ?
C10 C11 H11 . . 118.4 ?
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 N1 3_656 2.027(3) y
Co1 N1 . 2.027(3) y
Co1 N2 . 2.162(3) y
Co1 N2 3_656 2.162(3) y
Co1 N3 . 2.176(3) y
Co1 N3 3_656 2.176(3) y
N1 C1 . 1.117(4) ?
N2 C6 . 1.327(4) ?
N2 C2 . 1.358(3) ?
N3 C11 . 1.319(4) ?
N3 C7 . 1.345(3) ?
O1 C1 . 1.213(4) ?
C2 C3 . 1.378(4) ?
C2 C7 . 1.469(4) ?
C3 C4 . 1.363(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.371(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.364(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.396(4) ?
C8 C9 . 1.360(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.361(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.384(4) ?
C10 H10 . 0.9300 ?
C11 H11 . 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
C10 H10 O1 2_575 0.93 2.50 3.236(5) 136.7
C5 H5 O1 5_676 0.93 2.48 3.198(5) 134.1
