#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:40:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7047911
loop_
_publ_author_name
'Zhang, Zu-Zhen'
'Lee, Gene-Hsiang'
'Yang, Chen-I'
_publ_section_title
;
 The use of a semi-flexible bipyrimidyl ligand for the construction of
 azide-based coordination polymers: structural diversities and magnetic
 properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16709
_journal_page_last               16722
_journal_paper_doi               10.1039/c8dt03928c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C8 H6 Co N10'
_chemical_formula_weight         301.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7824(17)
_cell_length_b                   6.3744(6)
_cell_length_c                   10.4133(10)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.60
_cell_volume                     1041.58(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.596
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+1.3747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1112
_reflns_number_total             1199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03928c2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7047910--7047913.cif.'
_cod_database_code               7047911
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.2500 0.2500 0.0000 0.00868(9) Uani 1 2 d S . P
N5 N 0.32383(7) 0.15819(18) -0.16202(11) 0.0107(2) Uani 1 1 d . . .
N4 N 0.32075(7) 0.04713(19) 0.14623(11) 0.0116(2) Uani 1 1 d . . .
N2 N 0.12247(7) -0.09446(19) 0.00570(11) 0.0143(2) Uani 1 1 d . . .
N1 N 0.16328(8) 0.0156(2) -0.05550(12) 0.0155(3) Uani 1 1 d . . .
N3 N 0.08067(10) -0.2046(2) 0.06227(14) 0.0244(3) Uani 1 1 d . . .
C1 C 0.40848(8) 0.1807(2) -0.16168(13) 0.0109(3) Uani 1 1 d . . .
H1 H 0.4381 0.2624 -0.0978 0.013 Uiso 1 1 calc R U .
C2 C 0.45293(8) 0.0862(2) -0.25329(12) 0.0103(3) Uani 1 1 d . . .
C3 C 0.40579(8) 0.0315(2) 0.15244(13) 0.0123(3) Uani 1 1 d . . .
H3 H 0.4341 0.1019 0.0915 0.015 Uiso 1 1 calc R U .
C4 C 0.28360(8) -0.0494(2) 0.23995(13) 0.0117(3) Uani 1 1 d . . .
H4 H 0.2246 -0.0398 0.2365 0.014 Uiso 1 1 calc R U .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N1 180.0 . 7
N1 Co1 N4 92.31(5) . .
N1 Co1 N4 87.69(5) 7 .
N1 Co1 N4 87.69(5) . 7
N1 Co1 N4 92.31(5) 7 7
N4 Co1 N4 180.00(4) . 7
N1 Co1 N5 90.99(4) . 7
N1 Co1 N5 89.01(4) 7 7
N4 Co1 N5 84.17(4) . 7
N4 Co1 N5 95.83(4) 7 7
N1 Co1 N5 89.01(4) . .
N1 Co1 N5 90.99(4) 7 .
N4 Co1 N5 95.83(4) . .
N4 Co1 N5 84.17(4) 7 .
N5 Co1 N5 180.0 7 .
C4 N5 C1 116.64(11) 6 .
C4 N5 Co1 118.04(9) 6 .
C1 N5 Co1 124.77(9) . .
C3 N4 C4 116.39(12) . .
C3 N4 Co1 120.45(9) . .
C4 N4 Co1 122.86(9) . .
N3 N2 N1 177.78(15) . .
N2 N1 Co1 131.32(10) . .
N5 C1 C2 122.00(12) . .
C1 C2 C3 116.81(12) . 6
C1 C2 C2 123.33(13) . 2_654
C3 C2 C2 119.51(12) 6 2_654
N4 C3 C2 122.20(12) . 6_556
N5 C4 N4 125.80(12) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0664(12) .
Co1 N1 2.0664(12) 7
Co1 N4 2.2077(12) .
Co1 N4 2.2077(12) 7
Co1 N5 2.2289(11) 7
Co1 N5 2.2289(11) .
N5 C4 1.3368(18) 6
N5 C1 1.3434(17) .
N4 C3 1.3404(17) .
N4 C4 1.3407(17) .
N2 N3 1.1655(18) .
N2 N1 1.1837(17) .
C1 C2 1.3815(19) .
C2 C3 1.3869(19) 6
C2 C2 1.480(2) 2_654
C3 C2 1.3869(19) 6_556
C4 N5 1.3368(18) 6_556
