#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:38:44 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350740.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_4350740
loop_
_publ_author_name
'Zou, Ji-Yong'
'Shi, Wei'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Cheng, Peng'
_publ_section_title
;
 Spin canting and metamagnetism in 3D pillared-layer homospin cobalt(ii)
 molecular magnetic materials constructed via a mixed ligands approach
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              242
_journal_paper_doi               10.1039/c3qi00045a
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C6 H8 Co2 N6 O7'
_chemical_formula_weight         394.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.649(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9980(9)
_cell_length_b                   7.7962(9)
_cell_length_c                   18.1677(18)
_cell_measurement_reflns_used    1808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8893
_cell_measurement_theta_min      2.3581
_cell_volume                     1248.2(2)
_computing_cell_refinement       CRYSALISPRO
_computing_data_collection       CRYSALISPRO
_computing_data_reduction        CRYSALISPRO
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4496
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+6.0835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                1699
_reflns_number_total             2178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00045a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4350740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co -0.00385(10) 0.92065(12) 0.23742(5) 0.0126(3) Uani 1 1 d .
Co2 Co 0.18500(10) 0.90150(12) 0.45367(5) 0.0149(3) Uani 1 1 d .
O4 O -0.2210(5) 1.0301(7) 0.1898(3) 0.0220(12) Uani 1 1 d .
N2 N -0.0212(6) 1.0254(8) 0.4041(3) 0.0167(13) Uani 1 1 d .
N3 N -0.0663(6) 1.0379(7) 0.3298(3) 0.0147(13) Uani 1 1 d .
O1 O -0.3776(6) 1.2064(7) 0.4760(3) 0.0262(13) Uani 1 1 d .
N1 N -0.1273(6) 1.0892(8) 0.4372(3) 0.0171(13) Uani 1 1 d .
O3 O -0.4030(6) 1.1966(7) 0.2157(3) 0.0222(12) Uani 1 1 d .
O2 O -0.4835(5) 1.2856(7) 0.3621(3) 0.0211(12) Uani 1 1 d .
C4 C -0.2830(7) 1.1169(9) 0.2344(4) 0.0131(15) Uani 1 1 d .
C3 C -0.2049(8) 1.1099(8) 0.3153(4) 0.0140(15) Uani 1 1 d .
C2 C -0.2446(8) 1.1439(9) 0.3828(4) 0.0138(15) Uani 1 1 d .
C1 C -0.3794(8) 1.2188(9) 0.4073(4) 0.0177(16) Uani 1 1 d .
N5 N 0.2043(6) 0.8173(8) 0.2870(3) 0.0182(14) Uani 1 1 d .
N6 N 0.3977(7) 0.6360(8) 0.2984(3) 0.0205(14) Uani 1 1 d .
N4 N 0.2738(6) 0.8114(8) 0.3614(3) 0.0174(14) Uani 1 1 d .
C5 C 0.2809(8) 0.7106(10) 0.2520(4) 0.0218(18) Uani 1 1 d .
H5 H 0.2562 0.6896 0.2006 0.026 Uiso 1 1 calc R
C6 C 0.3882(8) 0.7038(10) 0.3653(4) 0.0209(17) Uani 1 1 d .
H6 H 0.4554 0.6776 0.4098 0.025 Uiso 1 1 calc R
O6 O 0.0634(6) 0.6620(8) 0.4344(3) 0.0263(13) Uani 1 1 d D
O7 O -0.2189(7) 0.5940(7) 0.4631(3) 0.0375(15) Uani 1 1 d .
O5 O 0.2977(6) 1.1351(7) 0.4612(3) 0.0362(15) Uani 1 1 d .
H5A H 0.2584 1.2122 0.4888 0.054 Uiso 1 1 d R
H5B H 0.3961 1.1235 0.4832 0.054 Uiso 1 1 d R
H6A H -0.019(4) 0.656(9) 0.450(3) 0.009(18) Uiso 1 1 d D
H6B H 0.056(12) 0.616(13) 0.391(3) 0.07(4) Uiso 1 1 d D
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'
O O 0.0106 0.0060 '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
N5 Co1 O2 93.9(2) . 2_445
N5 Co1 N3 100.8(2) . .
O2 Co1 N3 161.3(2) 2_445 .
N5 Co1 N6 91.0(2) . 2
O2 Co1 N6 94.8(2) 2_445 2
N3 Co1 N6 96.4(2) . 2
N5 Co1 O4 178.0(2) . .
O2 Co1 O4 88.02(19) 2_445 .
N3 Co1 O4 77.2(2) . .
N6 Co1 O4 89.5(2) 2 .
N5 Co1 O3 84.5(2) . 2_445
O2 Co1 O3 88.63(19) 2_445 2_445
N3 Co1 O3 81.4(2) . 2_445
N6 Co1 O3 174.5(2) 2 2_445
O4 Co1 O3 94.9(2) . 2_445
O5 Co2 O1 88.8(2) . 3_576
O5 Co2 N4 94.9(2) . .
O1 Co2 N4 87.3(2) 3_576 .
O5 Co2 N2 90.1(2) . .
O1 Co2 N2 168.2(2) 3_576 .
N4 Co2 N2 104.6(2) . .
O5 Co2 N1 96.6(2) . 3_576
O1 Co2 N1 77.1(2) 3_576 3_576
N4 Co2 N1 160.3(2) . 3_576
N2 Co2 N1 91.3(2) . 3_576
O5 Co2 O6 174.6(2) . .
O1 Co2 O6 94.6(2) 3_576 .
N4 Co2 O6 81.1(2) . .
N2 Co2 O6 87.3(2) . .
N1 Co2 O6 88.3(2) 3_576 .
C4 O4 Co1 115.9(4) . .
N1 N2 N3 109.4(5) . .
N1 N2 Co2 128.8(4) . .
N3 N2 Co2 121.6(4) . .
N2 N3 C3 108.1(5) . .
N2 N3 Co1 135.0(5) . .
C3 N3 Co1 114.5(4) . .
C1 O1 Co2 118.6(5) . 3_576
N2 N1 C2 108.2(5) . .
N2 N1 Co2 139.7(4) . 3_576
C2 N1 Co2 111.3(4) . 3_576
C4 O3 Co1 132.8(4) . 2_455
C1 O2 Co1 134.2(5) . 2_455
O3 C4 O4 124.6(6) . .
O3 C4 C3 120.0(6) . .
O4 C4 C3 115.3(6) . .
N3 C3 C2 107.7(6) . .
N3 C3 C4 116.2(6) . .
C2 C3 C4 135.7(6) . .
N1 C2 C3 106.6(6) . .
N1 C2 C1 117.7(6) . .
C3 C2 C1 135.7(6) . .
O2 C1 O1 123.7(7) . .
O2 C1 C2 121.5(6) . .
O1 C1 C2 114.9(6) . .
C5 N5 N4 105.9(5) . .
C5 N5 Co1 123.3(5) . .
N4 N5 Co1 129.4(4) . .
C5 N6 C6 102.2(6) . .
C5 N6 Co1 120.1(5) . 2_545
C6 N6 Co1 135.3(5) . 2_545
C6 N4 N5 105.7(6) . .
C6 N4 Co2 125.7(5) . .
N5 N4 Co2 126.9(4) . .
N5 C5 N6 113.0(6) . .
N5 C5 H5 123.5 . .
N6 C5 H5 123.5 . .
N4 C6 N6 113.2(6) . .
N4 C6 H6 123.4 . .
N6 C6 H6 123.4 . .
Co2 O6 H6A 116(5) . .
Co2 O6 H6B 117(8) . .
H6A O6 H6B 112(9) . .
Co2 O5 H5A 112.5 . .
Co2 O5 H5B 111.4 . .
H5A O5 H5B 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.070(6) .
Co1 O2 2.076(5) 2_445
Co1 N3 2.085(5) .
Co1 N6 2.098(6) 2
Co1 O4 2.148(5) .
Co1 O3 2.184(5) 2_445
Co2 O5 2.075(6) .
Co2 O1 2.110(5) 3_576
Co2 N4 2.118(6) .
Co2 N2 2.124(6) .
Co2 N1 2.150(6) 3_576
Co2 O6 2.157(6) .
O4 C4 1.267(8) .
N2 N1 1.325(8) .
N2 N3 1.332(7) .
N3 C3 1.345(8) .
O1 C1 1.249(8) .
O1 Co2 2.110(5) 3_576
N1 C2 1.360(9) .
N1 Co2 2.150(6) 3_576
O3 C4 1.232(8) .
O3 Co1 2.183(5) 2_455
O2 C1 1.229(8) .
O2 Co1 2.076(5) 2_455
C4 C3 1.496(9) .
C3 C2 1.372(9) .
C2 C1 1.492(10) .
N5 C5 1.322(9) .
N5 N4 1.370(8) .
N6 C5 1.340(9) .
N6 C6 1.345(9) .
N6 Co1 2.098(6) 2_545
N4 C6 1.319(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
O6 H6A 0.85(2) .
O6 H6B 0.85(2) .
O5 H5A 0.8992 .
O5 H5B 0.8997 .
