#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/40/2234025.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_2234025
loop_
_publ_author_name
'Gao, Xue-Miao'
'Zhao, Jiong-Peng'
'Liu, Fu-Chen'
_publ_section_title
;
 catena-Poly[[(1,10-phenanthroline)cobalt(II)]-di-μ-azido]
;
_journal_coeditor_code           VN2030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m318
_journal_paper_doi               10.1107/S1600536812006435
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N3)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Co N8'
_chemical_formula_sum            'C12 H8 Co N8'
_chemical_formula_weight         323.19
_chemical_name_systematic
;
catena-Poly[[(1,10-phenanthroline)cobalt(II)]-di-μ-azido]
;
_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
_cell_angle_alpha                109.83(3)
_cell_angle_beta                 103.63(3)
_cell_angle_gamma                105.78(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0018(14)
_cell_length_b                   10.049(2)
_cell_length_c                   10.491(2)
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     622.8(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6534
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0522
_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)+(0.0411P)²+0.0273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2087
_reflns_number_total             2822
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            vn2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        622.8(2)
_cod_database_code               2234025
_cod_database_fobs_code          2234025
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_symmetry_multiplicity
Co Co1 1.08955(7) 0.88775(5) 0.39668(4) 0.02424(16) Uani d . 1 1
N N1 0.8499(4) 0.9870(3) 0.3808(3) 0.0290(6) Uani d . 1 1
N N2 0.7988(4) 1.0243(3) 0.2840(3) 0.0321(7) Uani d . 1 1
N N3 0.7510(6) 1.0590(4) 0.1905(4) 0.0599(11) Uani d . 1 1
N N4 1.3416(5) 0.7993(3) 0.4387(3) 0.0357(7) Uani d . 1 1
N N5 1.5146(5) 0.8649(3) 0.5268(3) 0.0264(6) Uani d . 1 1
N N6 1.6882(5) 0.9262(3) 0.6149(3) 0.0362(7) Uani d . 1 1
N N7 0.9662(4) 0.7562(3) 0.1657(3) 0.0249(6) Uani d . 1 1
N N8 0.8808(4) 0.6720(3) 0.3697(3) 0.0249(6) Uani d . 1 1
C C1 1.0005(6) 0.8017(4) 0.0652(4) 0.0338(8) Uani d . 1 1
H H1A 1.0859 0.9035 0.0945 0.041 Uiso calc R 1 1
C C2 0.9122(6) 0.7015(5) -0.0844(4) 0.0410(9) Uani d . 1 1
H H2A 0.9373 0.7376 -0.1521 0.049 Uiso calc R 1 1
C C3 0.7906(6) 0.5522(4) -0.1286(4) 0.0395(9) Uani d . 1 1
H H3A 0.7343 0.4850 -0.2269 0.047 Uiso calc R 1 1
C C4 0.6230(5) 0.3430(4) -0.0625(4) 0.0375(9) Uani d . 1 1
H H4A 0.5630 0.2713 -0.1593 0.045 Uiso calc R 1 1
C C5 0.5901(5) 0.2991(4) 0.0411(4) 0.0374(9) Uani d . 1 1
H H5A 0.5115 0.1968 0.0150 0.045 Uiso calc R 1 1
C C6 0.6387(5) 0.3701(4) 0.3039(4) 0.0363(9) Uani d . 1 1
H H6A 0.5605 0.2695 0.2834 0.044 Uiso calc R 1 1
C C7 0.7191(6) 0.4816(4) 0.4423(4) 0.0371(9) Uani d . 1 1
H H7A 0.6937 0.4580 0.5167 0.045 Uiso calc R 1 1
C C8 0.8392(5) 0.6306(4) 0.4720(4) 0.0324(8) Uani d . 1 1
H H8A 0.8933 0.7053 0.5673 0.039 Uiso calc R 1 1
C C9 0.7490(5) 0.4984(4) -0.0256(3) 0.0289(8) Uani d . 1 1
C C10 0.6746(5) 0.4079(4) 0.1915(4) 0.0285(7) Uani d . 1 1
C C11 0.8398(5) 0.6068(3) 0.1210(3) 0.0235(7) Uani d . 1 1
C C12 0.7988(5) 0.5611(3) 0.2306(3) 0.0230(7) Uani d . 1 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''
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
N1 Co1 N8 2_776 . 97.49(11)
N1 Co1 N6 2_776 2_876 93.69(12)
N8 Co1 N6 . 2_876 167.62(10)
N1 Co1 N7 2_776 . 168.99(10)
N8 Co1 N7 . . 77.67(10)
N6 Co1 N7 2_876 . 92.20(11)
N1 Co1 N1 2_776 . 79.52(11)
N8 Co1 N1 . . 95.55(10)
N6 Co1 N1 2_876 . 91.67(11)
N7 Co1 N1 . . 91.02(10)
N1 Co1 N4 2_776 . 94.21(11)
N8 Co1 N4 . . 84.91(10)
N6 Co1 N4 2_876 . 89.00(11)
N7 Co1 N4 . . 95.19(11)
N1 Co1 N4 . . 173.73(10)
N2 N1 Co1 . 2_776 127.0(2)
N2 N1 Co1 . . 121.2(2)
Co1 N1 Co1 2_776 . 100.48(11)
N3 N2 N1 . . 179.2(4)
N5 N4 Co1 . . 128.3(2)
N4 N5 N6 . . 177.8(3)
N5 N6 Co1 . 2_876 118.0(2)
C1 N7 C11 . . 118.1(3)
C1 N7 Co1 . . 128.3(2)
C11 N7 Co1 . . 113.60(19)
C8 N8 C12 . . 117.6(3)
C8 N8 Co1 . . 128.5(2)
C12 N8 Co1 . . 113.6(2)
N7 C1 C2 . . 122.5(3)
N7 C1 H1A . . 118.8
C2 C1 H1A . . 118.8
C3 C2 C1 . . 119.4(3)
C3 C2 H2A . . 120.3
C1 C2 H2A . . 120.3
C2 C3 C9 . . 120.1(3)
C2 C3 H3A . . 119.9
C9 C3 H3A . . 119.9
C5 C4 C9 . . 120.9(3)
C5 C4 H4A . . 119.5
C9 C4 H4A . . 119.5
C4 C5 C10 . . 121.1(3)
C4 C5 H5A . . 119.5
C10 C5 H5A . . 119.5
C7 C6 C10 . . 119.7(3)
C7 C6 H6A . . 120.2
C10 C6 H6A . . 120.2
C6 C7 C8 . . 119.7(3)
C6 C7 H7A . . 120.2
C8 C7 H7A . . 120.2
N8 C8 C7 . . 123.0(3)
N8 C8 H8A . . 118.5
C7 C8 H8A . . 118.5
C11 C9 C3 . . 116.7(3)
C11 C9 C4 . . 119.5(3)
C3 C9 C4 . . 123.9(3)
C12 C10 C6 . . 117.2(3)
C12 C10 C5 . . 119.1(3)
C6 C10 C5 . . 123.7(3)
N7 C11 C9 . . 123.1(3)
N7 C11 C12 . . 117.3(3)
C9 C11 C12 . . 119.6(3)
N8 C12 C10 . . 122.9(3)
N8 C12 C11 . . 117.3(3)
C10 C12 C11 . . 119.8(3)
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_776 2.113(3) y
Co1 N1 . 2.175(3) y
Co1 N4 . 2.202(3) y
Co1 N6 2_876 2.144(3) y
Co1 N7 . 2.141(3) y
Co1 N8 . 2.141(3) y
N1 N2 . 1.209(4) ?
N1 Co1 2_776 2.113(3) ?
N2 N3 . 1.155(4) ?
N4 N5 . 1.175(4) ?
N5 N6 . 1.178(4) ?
N6 Co1 2_876 2.144(3) ?
N7 C1 . 1.329(4) ?
N7 C11 . 1.364(4) ?
N8 C8 . 1.339(4) ?
N8 C12 . 1.362(4) ?
C1 C2 . 1.411(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.356(5) ?
C2 H2A . 0.9300 ?
C3 C9 . 1.416(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.347(5) ?
C4 C9 . 1.431(5) ?
C4 H4A . 0.9300 ?
C5 C10 . 1.440(5) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.359(5) ?
C6 C10 . 1.411(5) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.386(5) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 C11 . 1.408(4) ?
C10 C12 . 1.403(4) ?
C11 C12 . 1.434(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Co1 N1 N2 2_776 . 145.8(3)
N8 Co1 N1 N2 . . -117.6(2)
N6 Co1 N1 N2 2_876 . 52.4(3)
N7 Co1 N1 N2 . . -39.9(3)
N1 Co1 N1 Co1 2_776 2_776 0.0
N8 Co1 N1 Co1 . 2_776 96.62(12)
N6 Co1 N1 Co1 2_876 2_776 -93.45(12)
N7 Co1 N1 Co1 . 2_776 174.32(11)
N1 Co1 N4 N5 2_776 . -41.8(3)
N8 Co1 N4 N5 . . -139.0(3)
N6 Co1 N4 N5 2_876 . 51.8(3)
N7 Co1 N4 N5 . . 143.9(3)
N1 Co1 N7 C1 2_776 . 111.0(5)
N8 Co1 N7 C1 . . 175.8(3)
N6 Co1 N7 C1 2_876 . -11.4(3)
N1 Co1 N7 C1 . . 80.4(3)
N4 Co1 N7 C1 . . -100.5(3)
N1 Co1 N7 C11 2_776 . -70.1(6)
N8 Co1 N7 C11 . . -5.2(2)
N6 Co1 N7 C11 2_876 . 167.6(2)
N1 Co1 N7 C11 . . -100.7(2)
N4 Co1 N7 C11 . . 78.4(2)
N1 Co1 N8 C8 2_776 . -10.2(3)
N6 Co1 N8 C8 2_876 . 144.2(5)
N7 Co1 N8 C8 . . 179.9(3)
N1 Co1 N8 C8 . . -90.3(3)
N4 Co1 N8 C8 . . 83.4(3)
N1 Co1 N8 C12 2_776 . 176.8(2)
N6 Co1 N8 C12 2_876 . -28.8(6)
N7 Co1 N8 C12 . . 6.8(2)
N1 Co1 N8 C12 . . 96.6(2)
N4 Co1 N8 C12 . . -89.6(2)
C11 N7 C1 C2 . . -0.3(5)
Co1 N7 C1 C2 . . 178.6(2)
N7 C1 C2 C3 . . -1.2(5)
C1 C2 C3 C9 . . 1.4(5)
C9 C4 C5 C10 . . 2.1(5)
C10 C6 C7 C8 . . -1.3(5)
C12 N8 C8 C7 . . 0.4(5)
Co1 N8 C8 C7 . . -172.4(2)
C6 C7 C8 N8 . . 0.2(5)
C2 C3 C9 C11 . . -0.1(5)
C2 C3 C9 C4 . . -179.9(3)
C5 C4 C9 C11 . . 0.0(5)
C5 C4 C9 C3 . . 179.8(3)
C7 C6 C10 C12 . . 1.7(5)
C7 C6 C10 C5 . . -177.8(3)
C4 C5 C10 C12 . . -2.1(5)
C4 C5 C10 C6 . . 177.5(3)
C1 N7 C11 C9 . . 1.7(5)
Co1 N7 C11 C9 . . -177.4(2)
C1 N7 C11 C12 . . -177.9(3)
Co1 N7 C11 C12 . . 3.0(3)
C3 C9 C11 N7 . . -1.5(5)
C4 C9 C11 N7 . . 178.3(3)
C3 C9 C11 C12 . . 178.1(3)
C4 C9 C11 C12 . . -2.1(5)
C8 N8 C12 C10 . . 0.0(4)
Co1 N8 C12 C10 . . 173.9(2)
C8 N8 C12 C11 . . 178.6(3)
Co1 N8 C12 C11 . . -7.6(3)
C6 C10 C12 N8 . . -1.1(5)
C5 C10 C12 N8 . . 178.5(3)
C6 C10 C12 C11 . . -179.6(3)
C5 C10 C12 C11 . . 0.0(5)
N7 C11 C12 N8 . . 3.1(4)
C9 C11 C12 N8 . . -176.5(3)
N7 C11 C12 C10 . . -178.3(3)
C9 C11 C12 C10 . . 2.1(5)
