#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/61/2226168.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_2226168
loop_
_publ_author_name
'Zhang, Dao-Peng'
'Tian, Nai-Chang'
'Zhang, Xiao-Mei'
_publ_section_title
;
 Bis(isocyanato-κN)bis(1,10-phenanthroline-κ²N,N')cobalt(II)
;
_journal_coeditor_code           HY2302
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m614
_journal_paper_doi               10.1107/S1600536810015758
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C N O)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C26 H16 Co N6 O2'
_chemical_formula_sum            'C26 H16 Co N6 O2'
_chemical_formula_weight         503.38
_chemical_name_systematic
;
Bis(isocyanato-κN)bis(1,10-phenanthroline-
κ²N,N')cobalt(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2317(8)
_cell_length_b                   9.7095(6)
_cell_length_c                   16.7265(10)
_cell_measurement_reflns_used    1231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.043
_cell_measurement_theta_min      2.602
_cell_volume                     2148.9(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9949
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0444
_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/[σ²(Fo²)+(0.0851P)²+1.8714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                1553
_reflns_number_total             1890
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2226168
_cod_database_fobs_code          2226168
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.5000 0.18820(5) 0.7500 0.0357(2) Uani d S 1 . .
O O1 0.3547(3) 0.4750(4) 0.9117(2) 0.1113(12) Uani d . 1 . .
N N1 0.34514(17) 0.1463(3) 0.71529(15) 0.0407(6) Uani d . 1 . .
N N2 0.51307(17) 0.0223(3) 0.65894(15) 0.0402(6) Uani d . 1 . .
N N3 0.4590(2) 0.3270(3) 0.83709(18) 0.0551(7) Uani d . 1 . .
C C1 0.2633(3) 0.2026(4) 0.7466(2) 0.0519(9) Uani d . 1 . .
H H1 0.2713 0.2725 0.7841 0.062 Uiso calc R 1 . .
C C2 0.1656(3) 0.1624(4) 0.7262(3) 0.0636(10) Uani d . 1 . .
H H2 0.1099 0.2033 0.7503 0.076 Uiso calc R 1 . .
C C3 0.1531(3) 0.0611(4) 0.6696(3) 0.0694(11) Uani d . 1 . .
H H3 0.0886 0.0323 0.6553 0.083 Uiso calc R 1 . .
C C4 0.2379(2) 0.0016(3) 0.6335(2) 0.0507(8) Uani d . 1 . .
C C5 0.2324(3) -0.1020(4) 0.5729(3) 0.0721(11) Uani d . 1 . .
H H5 0.1695 -0.1280 0.5532 0.086 Uiso calc R 1 . .
C C6 0.3168(3) -0.1634(4) 0.5432(2) 0.0705(11) Uani d . 1 . .
H H6 0.3108 -0.2326 0.5050 0.085 Uiso calc R 1 . .
C C7 0.4141(3) -0.1225(4) 0.5701(2) 0.0581(9) Uani d . 1 . .
C C8 0.5032(3) -0.1852(5) 0.5447(3) 0.0720(14) Uani d . 1 . .
H H8 0.5003 -0.2574 0.5082 0.086 Uiso calc R 1 . .
C C9 0.5947(3) -0.1417(5) 0.5727(2) 0.0759(12) Uani d . 1 . .
H H9 0.6545 -0.1807 0.5542 0.091 Uiso calc R 1 . .
C C10 0.5961(3) -0.0358(4) 0.6307(2) 0.0548(8) Uani d . 1 . .
H H10 0.6583 -0.0057 0.6499 0.066 Uiso calc R 1 . .
C C11 0.4227(2) -0.0189(3) 0.62939(17) 0.0402(7) Uani d . 1 . .
C C12 0.3333(2) 0.0450(3) 0.65996(17) 0.0410(7) Uani d . 1 . .
C C13 0.4114(3) 0.4017(4) 0.8731(2) 0.0548(8) Uani d . 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'
O O 0.0106 0.0060 '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'
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
N3 Co1 N3 3_656 . 98.13(17) ?
N3 Co1 N1 3_656 . 100.52(11) ?
N3 Co1 N1 . . 93.64(11) ?
N3 Co1 N1 3_656 3_656 93.64(11) ?
N3 Co1 N1 . 3_656 100.52(11) ?
N1 Co1 N1 . 3_656 158.36(13) ?
N3 Co1 N2 3_656 . 88.23(11) ?
N3 Co1 N2 . . 168.55(10) ?
N1 Co1 N2 . . 75.76(9) ?
N1 Co1 N2 3_656 . 88.51(9) ?
N3 Co1 N2 3_656 3_656 168.55(10) ?
N3 Co1 N2 . 3_656 88.23(11) ?
N1 Co1 N2 . 3_656 88.51(9) ?
N1 Co1 N2 3_656 3_656 75.76(9) ?
N2 Co1 N2 . 3_656 87.17(13) ?
C1 N1 C12 . . 118.3(3) ?
C1 N1 Co1 . . 126.2(2) ?
C12 N1 Co1 . . 115.26(19) ?
C10 N2 C11 . . 118.5(3) ?
C10 N2 Co1 . . 128.2(2) ?
C11 N2 Co1 . . 113.28(19) ?
C13 N3 Co1 . . 160.3(3) ?
N1 C1 C2 . . 123.2(3) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C3 C2 C1 . . 118.7(4) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.8(3) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C12 . . 117.5(3) ?
C3 C4 C5 . . 123.8(3) ?
C12 C4 C5 . . 118.7(3) ?
C6 C5 C4 . . 121.7(3) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C7 . . 120.4(4) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
C8 C7 C11 . . 117.1(3) ?
C8 C7 C6 . . 123.3(3) ?
C11 C7 C6 . . 119.5(4) ?
C9 C8 C7 . . 120.7(4) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 118.2(4) ?
C8 C9 H9 . . 120.9 ?
C10 C9 H9 . . 120.9 ?
N2 C10 C9 . . 123.0(3) ?
N2 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
N2 C11 C7 . . 122.4(3) ?
N2 C11 C12 . . 118.1(3) ?
C7 C11 C12 . . 119.5(3) ?
N1 C12 C4 . . 122.4(3) ?
N1 C12 C11 . . 117.5(2) ?
C4 C12 C11 . . 120.1(3) ?
N3 C13 O1 . . 175.3(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 . 2.168(2) y
Co1 N2 . 2.223(3) y
Co1 N3 . 2.058(3) y
O1 C13 . 1.220(4) ?
N1 C1 . 1.321(5) ?
N1 C12 . 1.359(4) ?
N2 C10 . 1.322(4) ?
N2 C11 . 1.354(4) ?
N3 C13 . 1.133(4) ?
C1 C2 . 1.393(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.374(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.399(5) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.403(4) ?
C4 C5 . 1.430(5) ?
C5 C6 . 1.360(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.420(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.394(5) ?
C7 C11 . 1.418(5) ?
C8 C9 . 1.365(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.414(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.430(4) ?
