#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:14:51 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041061.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_7041061
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            'C24 H14 Co N4 O8'
_chemical_formula_weight         545.32
_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
_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                 116.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7867(10)
_cell_length_b                   13.6324(7)
_cell_length_c                   9.8647(5)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.261
_cell_measurement_theta_min      2.503
_cell_volume                     2146.2(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14294
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         1.965
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0283
_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)+(0.0519P)²+1.7109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2397
_reflns_number_total             2598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03975h1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041059--7041061.cif.'
_cod_database_code               7041061
_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   0.782
_shelx_estimated_absorpt_t_max   0.846
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 -0.02863(2) 0.2500 0.02196(10) Uani 1 2 d S T P B .
O1 O 0.10326(7) -0.05158(8) 0.19173(12) 0.0297(2) Uani 1 1 d . . . . .
O2 O 0.08105(7) 0.02766(7) -0.02033(12) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.11421(8) -0.03881(9) 0.07657(16) 0.0234(3) Uani 1 1 d D . . . .
C2 C 0.17377(13) -0.10531(14) 0.0475(3) 0.0262(4) Uani 0.877(3) 1 d . . P A 1
C3 C 0.21266(11) -0.06943(13) -0.0399(2) 0.0294(4) Uani 0.877(3) 1 d . . P A 1
H3A H 0.2084 -0.0035 -0.0663 0.035 Uiso 0.877(3) 1 calc R U P A 1
C4 C 0.25658(11) -0.13249(13) -0.0853(2) 0.0319(4) Uani 0.877(3) 1 d . . P A 1
C5 C 0.23206(12) -0.26670(15) 0.0473(2) 0.0286(4) Uani 0.877(3) 1 d . . P A 1
C6 C 0.18443(11) -0.20150(13) 0.0918(2) 0.0285(4) Uani 0.877(3) 1 d . . P A 1
H6A H 0.1602 -0.2247 0.1520 0.034 Uiso 0.877(3) 1 calc R U P A 1
N1 N 0.28517(15) -0.0910(2) -0.1909(3) 0.0500(6) Uani 0.877(3) 1 d . . P A 1
O3 O 0.32046(17) -0.01344(18) -0.1607(3) 0.0775(7) Uani 0.877(3) 1 d . . P A 1
O4 O 0.26498(19) -0.1350(2) -0.3110(3) 0.0736(7) Uani 0.877(3) 1 d . . P A 1
C2' C 0.1672(12) -0.1305(12) 0.068(2) 0.0262(4) Uani 0.123(3) 1 d D . P A 2
C3' C 0.1728(8) -0.2136(9) 0.1539(18) 0.0294(4) Uani 0.123(3) 1 d . . P A 2
H3B H 0.1501 -0.2141 0.2227 0.035 Uiso 0.123(3) 1 calc R U P A 2
C4' C 0.2122(9) -0.2943(9) 0.1347(16) 0.035(3) Uani 0.123(3) 1 d . . P A 2
C5' C 0.2501(10) -0.2038(11) -0.0413(18) 0.0286(4) Uani 0.123(3) 1 d . . P A 2
C6' C 0.2027(8) -0.1213(11) -0.0230(14) 0.0285(4) Uani 0.123(3) 1 d . . P A 2
H6B H 0.1978 -0.0631 -0.0754 0.034 Uiso 0.123(3) 1 calc R U P A 2
N1' N 0.2029(14) -0.3921(18) 0.204(3) 0.0500(6) Uani 0.123(3) 1 d D . P A 2
O3' O 0.1540(13) -0.4555(14) 0.125(2) 0.0775(7) Uani 0.123(3) 1 d D . P A 2
O4' O 0.2237(16) -0.3806(17) 0.340(2) 0.0736(7) Uani 0.123(3) 1 d D . P A 2
C7 C 0.0349(9) 0.1841(6) 0.1835(13) 0.0323(9) Uani 0.5 1 d D . P B -1
H7A H 0.0645 0.1541 0.1372 0.039 Uiso 0.5 1 calc R U P B -1
C8 C 0.0287(3) 0.2864(4) 0.1807(9) 0.0362(12) Uani 0.5 1 d D . P B -1
H8A H 0.0575 0.3233 0.1392 0.043 Uiso 0.5 1 calc R U P B -1
C9 C -0.0480(9) 0.1761(6) 0.3064(13) 0.0323(9) Uani 0.5 1 d D . P B -1
H9A H -0.0746 0.1384 0.3510 0.039 Uiso 0.5 1 calc R U P B -1
C10 C -0.0594(3) 0.2755(4) 0.3013(8) 0.0326(11) Uani 0.5 1 d D . P B -1
H10A H -0.0936 0.3037 0.3396 0.039 Uiso 0.5 1 calc R U P B -1
C11 C -0.01943(17) 0.33323(19) 0.2385(6) 0.0302(8) Uani 0.5 1 d . . P B -1
C12 C -0.0302(2) 0.4408(2) 0.2337(5) 0.0399(8) Uani 0.5 1 d . . P B -1
H12A H -0.0836 0.4652 0.2076 0.048 Uiso 0.5 1 calc R U P B -1
C13 C 0.0299(2) 0.5034(3) 0.2633(5) 0.0436(8) Uani 0.5 1 d . . P B -1
H13A H 0.0829 0.4787 0.2863 0.052 Uiso 0.5 1 calc R U P B -1
C14 C 0.0206(2) 0.6113(2) 0.2633(7) 0.0352(9) Uani 0.5 1 d . . P B -1
C15 C 0.0861(3) 0.6703(5) 0.3602(9) 0.0400(12) Uani 0.5 1 d D . P B -1
H15A H 0.1363 0.6428 0.4291 0.048 Uiso 0.5 1 calc R U P B -1
C16 C 0.0748(6) 0.7721(6) 0.3518(8) 0.0387(6) Uani 0.5 1 d D . P B -1
H16A H 0.1185 0.8120 0.4158 0.046 Uiso 0.5 1 calc R U P B -1
C17 C -0.0537(4) 0.6569(4) 0.1662(8) 0.0384(12) Uani 0.5 1 d D . P B -1
H17A H -0.0993 0.6193 0.1022 0.046 Uiso 0.5 1 calc R U P B -1
C18 C -0.0600(6) 0.7577(6) 0.1649(9) 0.0387(6) Uani 0.5 1 d D . P B -1
H18A H -0.1105 0.7860 0.0986 0.046 Uiso 0.5 1 calc R U P B -1
N2 N 0.0000 0.12869(11) 0.2500 0.0252(3) Uani 1 2 d DS T P . .
N3 N 0.0000 0.81536(12) 0.2500 0.0340(4) Uani 1 2 d DS 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'
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 179.27(5) 6_556 5
O2 Co1 N3 90.36(3) 6_556 1_545
O2 Co1 N3 90.36(3) 5 1_545
O2 Co1 N2 89.64(3) 6_556 .
O2 Co1 N2 89.64(3) 5 .
N3 Co1 N2 180.0 1_545 .
O2 Co1 O1 91.65(4) 6_556 .
O2 Co1 O1 88.46(4) 5 .
N3 Co1 O1 81.73(3) 1_545 .
N2 Co1 O1 98.27(3) . .
O2 Co1 O1 88.46(4) 6_556 2
O2 Co1 O1 91.65(4) 5 2
N3 Co1 O1 81.73(3) 1_545 2
N2 Co1 O1 98.27(3) . 2
O1 Co1 O1 163.46(6) . 2
C1 O1 Co1 135.27(9) . .
C1 O2 Co1 134.31(9) . 5
O1 C1 O2 125.67(12) . .
O1 C1 C2 119.51(13) . .
O2 C1 C2 114.80(13) . .
O1 C1 C2' 105.7(7) . .
O2 C1 C2' 128.1(7) . .
C6 C2 C3 119.42(17) . .
C6 C2 C1 121.53(16) . .
C3 C2 C1 118.76(15) . .
C4 C3 C2 119.29(17) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 124.09(17) . 7_545
C3 C4 N1 114.87(17) . .
C5 C4 N1 120.77(17) 7_545 .
C4 C5 C5 115.7(2) 7_545 7_545
C4 C5 C6 123.97(17) 7_545 .
C5 C5 C6 120.3(2) 7_545 .
C2 C6 C5 121.13(17) . .
C2 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
O3 N1 O4 124.6(3) . .
O3 N1 C4 118.3(2) . .
O4 N1 C4 116.9(3) . .
C6' C2' C3' 124.5(14) . .
C6' C2' C1 115.8(12) . .
C3' C2' C1 119.7(13) . .
C2' C3' C4' 118.5(15) . .
C2' C3' H3B 120.7 . .
C4' C3' H3B 120.7 . .
C5' C4' C3' 123.3(13) 7_545 .
C5' C4' N1' 117.9(13) 7_545 .
C3' C4' N1' 118.2(13) . .
C4' C5' C6' 125.6(14) 7_545 .
C4' C5' C5' 118.2(17) 7_545 7_545
C6' C5' C5' 116.0(16) . 7_545
C2' C6' C5' 119.3(14) . .
C2' C6' H6B 120.4 . .
C5' C6' H6B 120.4 . .
O3' N1' O4' 125(2) . .
O3' N1' C4' 120.4(19) . .
O4' N1' C4' 109.5(19) . .
N2 C7 C8 122.0(6) . .
N2 C7 H7A 119.0 . .
C8 C7 H7A 119.0 . .
C11 C8 C7 120.8(6) . .
C11 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
N2 C9 C10 124.1(6) . .
N2 C9 H9A 117.9 . .
C10 C9 H9A 117.9 . .
C11 C10 C9 119.1(6) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C8 117.4(2) . .
C10 C11 C12 119.8(4) . .
C8 C11 C12 122.8(4) . .
C13 C12 C11 124.4(3) . .
C13 C12 H12A 117.8 . .
C11 C12 H12A 117.8 . .
C12 C13 C14 125.0(3) . .
C12 C13 H13A 117.5 . .
C14 C13 H13A 117.5 . .
C15 C14 C17 117.9(3) . .
C15 C14 C13 121.0(4) . .
C17 C14 C13 121.1(4) . .
C14 C15 C16 118.6(6) . .
C14 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
N3 C16 C15 121.9(5) . .
N3 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C18 C17 C14 120.0(6) . .
C18 C17 H17A 120.0 . .
C14 C17 H17A 120.0 . .
N3 C18 C17 124.1(6) . .
N3 C18 H18A 118.0 . .
C17 C18 H18A 118.0 . .
C7 N2 C9 116.5(3) . .
C7 N2 Co1 124.9(3) . .
C9 N2 Co1 118.2(3) . .
C18 N3 C16 117.5(3) . .
C18 N3 Co1 127.4(2) . 1_565
C16 N3 Co1 115.0(2) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0802(11) 6_556
Co1 O2 2.0802(11) 5
Co1 N3 2.1268(17) 1_545
Co1 N2 2.1446(16) .
Co1 O1 2.1758(10) .
Co1 O1 2.1758(10) 2
O1 C1 1.2466(18) .
O2 C1 1.2589(17) .
O2 Co1 2.0802(11) 5
C1 C2 1.515(2) .
C1 C2' 1.588(15) .
C2 C6 1.369(2) .
C2 C3 1.410(2) .
C3 C4 1.363(2) .
C3 H3A 0.9300 .
C4 C5 1.415(3) 7_545
C4 N1 1.460(3) .
C5 C4 1.415(3) 7_545
C5 C5 1.418(4) 7_545
C5 C6 1.425(3) .
C6 H6A 0.9300 .
N1 O3 1.198(4) .
N1 O4 1.231(4) .
C2' C6' 1.32(2) .
C2' C3' 1.39(2) .
C3' C4' 1.363(17) .
C3' H3B 0.9300 .
C4' C5' 1.358(19) 7_545
C4' N1' 1.54(3) .
C5' C4' 1.358(19) 7_545
C5' C6' 1.463(19) .
C5' C5' 1.50(3) 7_545
C6' H6B 0.9300 .
N1' O3' 1.233(18) .
N1' O4' 1.228(18) .
C7 N2 1.321(11) .
C7 C8 1.398(9) .
C7 H7A 0.9300 .
C8 C11 1.378(6) .
C8 H8A 0.9300 .
C9 N2 1.370(11) .
C9 C10 1.367(10) .
C9 H9A 0.9300 .
C10 C11 1.377(6) .
C10 H10A 0.9300 .
C11 C12 1.476(4) .
C12 C13 1.297(5) .
C12 H12A 0.9300 .
C13 C14 1.480(4) .
C13 H13A 0.9300 .
C14 C15 1.392(6) .
C14 C17 1.390(7) .
C15 C16 1.398(10) .
C15 H15A 0.9300 .
C16 N3 1.396(11) .
C16 H16A 0.9300 .
C17 C18 1.379(8) .
C17 H17A 0.9300 .
C18 N3 1.292(12) .
C18 H18A 0.9300 .
N3 Co1 2.1268(17) 1_565
