#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:40:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047910.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_7047910
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            'C10 H6 Co2 N17'
_chemical_formula_weight         482.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.111(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1688(3)
_cell_length_b                   12.1405(3)
_cell_length_c                   6.0137(2)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.48
_cell_volume                     812.18(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.483
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       needle
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+0.6866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                771
_reflns_number_total             985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03928c2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7047910--7047913.cif.'
_cod_database_code               7047910
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Co Co 0.2500 0.2500 1.0000 0.01688(17) Uani 1 2 d S . P
N1 N 0.09000(19) 0.33695(18) 0.9114(4) 0.0242(5) Uani 1 1 d . . .
N2 N 0.0000 0.3352(2) 1.0000 0.0207(6) Uani 1 2 d S T P
N3 N 0.1986(2) 0.2243(2) 1.3295(3) 0.0272(5) Uani 1 1 d . . .
N4 N 0.2500 0.2500 1.5000 0.0202(6) Uani 1 2 d S . P
N5 N 0.16063(17) 0.09749(17) 0.8902(3) 0.0183(4) Uani 1 1 d . . .
C1 C 0.1984(3) 0.0000 0.9707(6) 0.0201(7) Uani 1 2 d S T P
H1 H 0.2568 0.0000 1.0956 0.024 Uiso 1 2 calc R U P
C2 C 0.0406(3) 0.0000 0.6037(5) 0.0162(7) Uani 1 2 d S T P
C3 C 0.0808(2) 0.0970(2) 0.7085(4) 0.0183(5) Uani 1 1 d . . .
H3 H 0.0510 0.1654 0.6498 0.022 Uiso 1 1 calc R U .
N6 N 0.3529(8) 0.0000 1.5707(14) 0.049(2) Uani 0.5 2 d S T P
C4 C 0.4384(5) 0.0000 1.5340(8) 0.0403(10) Uani 1 2 d S T P
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 Co N1 180.0 7_557 .
N1 Co N3 90.92(9) 7_557 7_557
N1 Co N3 89.08(9) . 7_557
N1 Co N3 89.08(9) 7_557 .
N1 Co N3 90.92(9) . .
N3 Co N3 180.0 7_557 .
N1 Co N5 90.36(7) 7_557 .
N1 Co N5 89.64(7) . .
N3 Co N5 89.82(8) 7_557 .
N3 Co N5 90.18(8) . .
N1 Co N5 89.64(7) 7_557 7_557
N1 Co N5 90.36(7) . 7_557
N3 Co N5 90.18(8) 7_557 7_557
N3 Co N5 89.82(8) . 7_557
N5 Co N5 180.00(6) . 7_557
N2 N1 Co 128.02(18) . .
N1 N2 N1 177.9(4) . 2_557
N4 N3 Co 128.46(15) . .
N3 N4 N3 180.0 7_558 .
C1 N5 C3 117.1(2) . .
C1 N5 Co 121.54(18) . .
C3 N5 Co 120.11(16) . .
N5 C1 N5 125.2(3) 6 .
C3 C2 C3 115.7(3) 6 .
C3 C2 C2 122.15(14) 6 5_556
C3 C2 C2 122.15(14) . 5_556
N5 C3 C2 122.3(2) . .
N6 C4 C4 176.7(8) . 5_658
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N1 2.103(2) 7_557
Co N1 2.103(2) .
Co N3 2.135(2) 7_557
Co N3 2.135(2) .
Co N5 2.178(2) .
Co N5 2.178(2) 7_557
N1 N2 1.179(2) .
N2 N1 1.179(2) 2_557
N3 N4 1.172(2) .
N4 N3 1.172(2) 7_558
N5 C1 1.333(3) .
N5 C3 1.347(3) .
C1 N5 1.333(3) 6
C2 C3 1.392(3) 6
C2 C3 1.392(3) .
C2 C2 1.475(6) 5_556
N6 C4 1.000(8) .
C4 C4 1.470(11) 5_658
