#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:14:51 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041059.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_7041059
loop_
_publ_author_name
'Tian, Hua'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Ferro- or antiferromagnetic interactions controlled by ditopic or
 chelating auxiliary ligands in 3D metal-organic frameworks.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18696
_journal_page_last               18703
_journal_paper_doi               10.1039/c6dt03975h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C22 H12 Co N4 O8'
_chemical_formula_weight         519.29
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-16 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8858(9)
_cell_length_b                   11.4146(5)
_cell_length_c                   9.5384(5)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.81
_cell_volume                     2055.08(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0302
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       rod
_exptl_crystal_F_000             1052
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0314
_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)+(0.0505P)²+2.5674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03975h1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041059--7041061.cif.'
_cod_database_code               7041059
_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   0.787
_shelx_estimated_absorpt_t_max   0.900
_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 0.0000 -0.04153(2) 0.2500 0.01223(10) Uani 1 2 d S T P
C1 C 0.10001(8) -0.03346(12) 0.05439(17) 0.0143(3) Uani 1 1 d . . .
C2 C 0.16030(8) -0.09917(13) 0.02484(16) 0.0170(3) Uani 1 1 d . . .
C3 C 0.19597(9) -0.04769(13) -0.06593(18) 0.0192(3) Uani 1 1 d . . .
H3A H 0.1852 0.0282 -0.1014 0.023 Uiso 1 1 calc R U .
C4 C 0.17877(8) -0.20892(14) 0.08189(17) 0.0186(3) Uani 1 1 d . . .
H4A H 0.1558 -0.2414 0.1438 0.022 Uiso 1 1 calc R U .
C5 C 0.24656(8) -0.11127(14) -0.10086(18) 0.0198(3) Uani 1 1 d . . .
C6 C 0.23257(8) -0.27401(14) 0.04798(17) 0.0182(3) Uani 1 1 d . . .
C7 C 0.05052(8) 0.21027(14) 0.21752(19) 0.0208(3) Uani 1 1 d . . .
H7A H 0.0858 0.1694 0.1932 0.025 Uiso 1 1 calc R U .
C8 C 0.05311(9) 0.33148(13) 0.2183(2) 0.0228(3) Uani 1 1 d . . .
H8A H 0.0901 0.3702 0.1977 0.027 Uiso 1 1 calc R U .
C9 C 0.0000 0.39474(18) 0.2500 0.0181(4) Uani 1 2 d S T P
C10 C 0.0000 0.52450(18) 0.2500 0.0187(4) Uani 1 2 d S T P
C11 C -0.06073(9) 0.58744(14) 0.17677(19) 0.0229(3) Uani 1 1 d . . .
H11A H -0.1025 0.5485 0.1270 0.027 Uiso 1 1 calc R U .
C12 C -0.05831(9) 0.70894(13) 0.17866(19) 0.0215(3) Uani 1 1 d . . .
H12A H -0.0991 0.7500 0.1280 0.026 Uiso 1 1 calc R U .
N1 N 0.27887(8) -0.05671(13) -0.20396(18) 0.0273(3) Uani 1 1 d . . .
N2 N 0.0000 0.14864(15) 0.2500 0.0155(3) Uani 1 2 d S T P
N3 N 0.0000 0.77009(15) 0.2500 0.0163(4) Uani 1 2 d S T P
O1 O 0.08632(6) -0.06082(9) 0.16980(12) 0.0171(2) Uani 1 1 d . . .
O2 O 0.06993(6) 0.04481(9) -0.03609(12) 0.0163(2) Uani 1 1 d . . .
O3 O 0.27995(9) -0.11299(14) -0.31253(16) 0.0423(4) Uani 1 1 d . . .
O4 O 0.29992(9) 0.04379(13) -0.1782(2) 0.0430(4) Uani 1 1 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
O2 Co1 O2 177.93(6) 6_556 5
O2 Co1 O1 89.12(4) 6_556 .
O2 Co1 O1 90.67(4) 5 .
O2 Co1 O1 90.67(4) 6_556 2
O2 Co1 O1 89.12(4) 5 2
O1 Co1 O1 167.96(6) . 2
O2 Co1 N3 88.97(3) 6_556 1_545
O2 Co1 N3 88.97(3) 5 1_545
O1 Co1 N3 83.98(3) . 1_545
O1 Co1 N3 83.98(3) 2 1_545
O2 Co1 N2 91.03(3) 6_556 .
O2 Co1 N2 91.03(3) 5 .
O1 Co1 N2 96.02(3) . .
O1 Co1 N2 96.02(3) 2 .
N3 Co1 N2 180.0 1_545 .
O1 C1 O2 126.35(14) . .
O1 C1 C2 116.33(13) . .
O2 C1 C2 117.29(13) . .
C4 C2 C3 120.13(13) . .
C4 C2 C1 120.55(13) . .
C3 C2 C1 119.29(13) . .
C5 C3 C2 118.74(14) . .
C5 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C2 C4 C6 120.99(14) . .
C2 C4 H4A 119.5 . .
C6 C4 H4A 119.5 . .
C3 C5 C6 124.08(14) . 7_545
C3 C5 N1 116.66(14) . .
C6 C5 N1 119.22(13) 7_545 .
C5 C6 C6 115.99(17) 7_545 7_545
C5 C6 C4 123.99(14) 7_545 .
C6 C6 C4 119.99(18) 7_545 .
N2 C7 C8 123.56(14) . .
N2 C7 H7A 118.2 . .
C8 C7 H7A 118.2 . .
C7 C8 C9 119.40(15) . .
C7 C8 H8A 120.3 . .
C9 C8 H8A 120.3 . .
C8 C9 C8 117.36(19) 2 .
C8 C9 C10 121.32(10) 2 .
C8 C9 C10 121.32(10) . .
C11 C10 C11 117.8(2) . 2
C11 C10 C9 121.12(10) . .
C11 C10 C9 121.12(10) 2 .
C12 C11 C10 119.27(15) . .
C12 C11 H11A 120.4 . .
C10 C11 H11A 120.4 . .
N3 C12 C11 123.22(15) . .
N3 C12 H12A 118.4 . .
C11 C12 H12A 118.4 . .
O4 N1 O3 124.59(17) . .
O4 N1 C5 117.25(16) . .
O3 N1 C5 118.08(16) . .
C7 N2 C7 116.68(18) 2 .
C7 N2 Co1 121.66(9) 2 .
C7 N2 Co1 121.66(9) . .
C12 N3 C12 117.26(18) . 2
C12 N3 Co1 121.37(9) . 1_565
C12 N3 Co1 121.37(9) 2 1_565
C1 O1 Co1 136.24(10) . .
C1 O2 Co1 133.59(10) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0766(11) 6_556
Co1 O2 2.0766(11) 5
Co1 O1 2.0992(11) .
Co1 O1 2.0992(11) 2
Co1 N3 2.1502(17) 1_545
Co1 N2 2.1707(17) .
C1 O1 1.2539(19) .
C1 O2 1.2553(18) .
C1 C2 1.5141(19) .
C2 C4 1.369(2) .
C2 C3 1.409(2) .
C3 C5 1.364(2) .
C3 H3A 0.9300 .
C4 C6 1.421(2) .
C4 H4A 0.9300 .
C5 C6 1.418(2) 7_545
C5 N1 1.472(2) .
C6 C5 1.418(2) 7_545
C6 C6 1.420(3) 7_545
C7 N2 1.3402(17) .
C7 C8 1.384(2) .
C7 H7A 0.9300 .
C8 C9 1.3893(19) .
C8 H8A 0.9300 .
C9 C8 1.3892(19) 2
C9 C10 1.481(3) .
C10 C11 1.390(2) .
C10 C11 1.390(2) 2
C11 C12 1.388(2) .
C11 H11A 0.9300 .
C12 N3 1.3409(19) .
C12 H12A 0.9300 .
N1 O4 1.219(2) .
N1 O3 1.225(2) .
N2 C7 1.3402(17) 2
N3 C12 1.3409(19) 2
N3 Co1 2.1503(17) 1_565
O2 Co1 2.0766(11) 5
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C4 25.4(2) . .
O2 C1 C2 C4 -156.45(15) . .
O1 C1 C2 C3 -156.51(14) . .
O2 C1 C2 C3 21.6(2) . .
C4 C2 C3 C5 3.0(2) . .
C1 C2 C3 C5 -175.09(14) . .
C3 C2 C4 C6 -1.7(2) . .
C1 C2 C4 C6 176.40(14) . .
C2 C3 C5 C6 -1.9(3) . 7_545
C2 C3 C5 N1 176.00(15) . .
C2 C4 C6 C5 -178.79(15) . 7_545
C2 C4 C6 C6 -0.8(3) . 7_545
N2 C7 C8 C9 -1.9(3) . .
C7 C8 C9 C8 0.87(12) . 2
C7 C8 C9 C10 -179.13(12) . .
C8 C9 C10 C11 -47.88(12) 2 .
C8 C9 C10 C11 132.12(12) . .
C8 C9 C10 C11 132.12(12) 2 2
C8 C9 C10 C11 -47.88(12) . 2
C11 C10 C11 C12 0.45(11) 2 .
C9 C10 C11 C12 -179.55(11) . .
C10 C11 C12 N3 -1.0(2) . .
C3 C5 N1 O4 48.9(2) . .
C6 C5 N1 O4 -133.11(17) 7_545 .
C3 C5 N1 O3 -127.96(17) . .
C6 C5 N1 O3 50.0(2) 7_545 .
C8 C7 N2 C7 0.95(13) . 2
C8 C7 N2 Co1 -179.05(13) . .
C11 C12 N3 C12 0.49(12) . 2
C11 C12 N3 Co1 -179.51(12) . 1_565
O2 C1 O1 Co1 21.2(2) . .
C2 C1 O1 Co1 -160.89(10) . .
O1 C1 O2 Co1 -108.61(16) . 5
C2 C1 O2 Co1 73.46(18) . 5
