#------------------------------------------------------------------------------
#$Date: 2017-03-31 08:31:08 +0300 (Fri, 31 Mar 2017) $
#$Revision: 194637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227954.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_7227954
loop_
_publ_author_name
'Guo, Xiao-Yu'
'Zhao, Fei'
'Liu, Hou-Ting'
'Wang, Yan-Qin'
'Liu, Zhi-Liang'
'Gao, En-Qing'
_publ_section_title
;
 Five new 2D and 3D coordination polymers based on two new multifunctional
 pyridyl--tricarboxylate ligands: hydrothermal syntheses, structural
 diversity, luminescent and magnetic properties
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              19039
_journal_paper_doi               10.1039/C7RA02063E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C28 H36 Co3 N2 O24'
_chemical_formula_weight         961.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.745(2)
_cell_angle_beta                 101.788(2)
_cell_angle_gamma                92.055(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1966(5)
_cell_length_b                   10.3116(6)
_cell_length_c                   12.2101(8)
_cell_measurement_temperature    273(2)
_cell_volume                     862.02(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37266
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.531
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             491
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0254
_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)+(0.0299P)²+0.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                3967
_reflns_number_total             4319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra02063e2.cif
_cod_data_source_block           mo_161025a_0m
_cod_database_code               7227954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.0000 1.0000 0.01592(7) Uani 1 2 d S
Co2 Co -0.5000 0.5000 0.5000 0.01580(7) Uani 1 2 d S
Co3 Co 0.0000 0.5000 1.0000 0.01680(7) Uani 1 2 d S
N1 N -0.31935(17) 0.35846(13) 0.55254(11) 0.0173(2) Uani 1 1 d .
O1 O 0.72699(18) -0.00686(15) 0.89859(10) 0.0346(3) Uani 1 1 d .
O2 O 0.75367(18) -0.08824(13) 0.71799(11) 0.0305(3) Uani 1 1 d .
O3 O 0.07809(19) -0.12723(13) 0.86330(10) 0.0270(3) Uani 1 1 d .
H3 H 0.0080 -0.1215 0.8028 0.040 Uiso 1 1 calc R
O4 O 0.0840(2) 0.18013(12) 0.95783(11) 0.0322(3) Uani 1 1 d .
O5 O 0.0625(2) 0.40472(13) 1.13506(11) 0.0295(3) Uani 1 1 d .
H5 H 0.0622 0.3242 1.1091 0.044 Uiso 1 1 calc R
O6 O 0.25969(18) 0.61915(14) 1.06422(12) 0.0293(3) Uani 1 1 d .
H6 H 0.3413 0.5753 1.0923 0.044 Uiso 1 1 calc R
O7 O 0.13389(16) 0.36059(11) 0.89470(9) 0.0204(2) Uani 1 1 d .
O8 O -0.68882(18) 0.35169(14) 0.38537(13) 0.0346(3) Uani 1 1 d .
H8 H -0.7964 0.3771 0.3767 0.052 Uiso 1 1 calc R
O9 O -0.31987(16) 0.48107(12) 0.38533(10) 0.0240(2) Uani 1 1 d .
O10 O -0.06297(16) 0.38833(13) 0.33995(10) 0.0267(3) Uani 1 1 d .
O11 O 0.4267(3) 0.7620(2) 0.89327(16) 0.0508(4) Uani 1 1 d .
O12 O 0.4262(2) 0.48375(15) 0.83128(12) 0.0330(3) Uani 1 1 d .
C1 C 0.6676(2) -0.02976(15) 0.79153(13) 0.0190(3) Uani 1 1 d .
C2 C 0.4787(2) 0.02247(14) 0.74948(13) 0.0165(3) Uani 1 1 d .
C3 C 0.4039(2) 0.00740(16) 0.63269(13) 0.0201(3) Uani 1 1 d .
H3A H 0.4624 -0.0440 0.5789 0.024 Uiso 1 1 calc R
C4 C 0.2421(2) 0.06885(15) 0.59607(13) 0.0195(3) Uani 1 1 d .
H4 H 0.1940 0.0587 0.5177 0.023 Uiso 1 1 calc R
C5 C 0.3830(2) 0.09279(15) 0.82819(12) 0.0179(3) Uani 1 1 d .
H5A H 0.4285 0.0983 0.9062 0.021 Uiso 1 1 calc R
C6 C 0.2203(2) 0.15542(14) 0.79321(12) 0.0154(3) Uani 1 1 d .
C7 C 0.1498(2) 0.14609(14) 0.67510(12) 0.0158(3) Uani 1 1 d .
C8 C -0.0170(2) 0.21566(14) 0.63112(12) 0.0156(3) Uiso 1 1 d .
C9 C -0.0215(2) 0.26951(15) 0.53518(13) 0.0179(3) Uani 1 1 d .
H9 H 0.0767 0.2579 0.4958 0.021 Uiso 1 1 calc R
C10 C -0.1730(2) 0.34011(14) 0.49913(12) 0.0161(3) Uani 1 1 d .
C11 C -0.1732(2) 0.23058(15) 0.68229(13) 0.0190(3) Uani 1 1 d .
H11 H -0.1790 0.1926 0.7440 0.023 Uiso 1 1 calc R
C12 C -0.3198(2) 0.30194(16) 0.64111(13) 0.0203(3) Uani 1 1 d .
H12 H -0.4230 0.3111 0.6765 0.024 Uiso 1 1 calc R
C13 C -0.1839(2) 0.40709(15) 0.39991(12) 0.0179(3) Uani 1 1 d .
C14 C 0.1374(2) 0.23678(15) 0.88822(12) 0.0169(3) Uani 1 1 d .
H18 H -0.676(4) 0.278(3) 0.359(2) 0.045(7) Uiso 1 1 d .
H16 H 0.175(4) -0.156(2) 0.857(2) 0.040(7) Uiso 1 1 d .
H23 H 0.389(4) 0.489(2) 0.760(2) 0.046(7) Uiso 1 1 d .
H17 H 0.019(4) 0.419(3) 1.189(2) 0.049(7) Uiso 1 1 d .
H22 H 0.339(4) 0.446(3) 0.848(2) 0.058(8) Uiso 1 1 d .
H19 H 0.444(4) 0.687(3) 0.875(3) 0.061(9) Uiso 1 1 d .
H21 H 0.296(4) 0.666(3) 1.031(3) 0.062(9) Uiso 1 1 d .
H20 H 0.535(6) 0.808(4) 0.898(3) 0.108(14) Uiso 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'
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'
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
O3 Co1 O3 180.0 2_557 .
O3 Co1 O1 90.69(5) 2_557 1_455
O3 Co1 O1 89.31(5) . 1_455
O3 Co1 O1 89.31(5) 2_557 2_657
O3 Co1 O1 90.69(5) . 2_657
O1 Co1 O1 180.0 1_455 2_657
O3 Co1 O4 84.20(5) 2_557 .
O3 Co1 O4 95.80(5) . .
O1 Co1 O4 91.33(6) 1_455 .
O1 Co1 O4 88.67(6) 2_657 .
O3 Co1 O4 95.80(5) 2_557 2_557
O3 Co1 O4 84.20(5) . 2_557
O1 Co1 O4 88.67(6) 1_455 2_557
O1 Co1 O4 91.33(6) 2_657 2_557
O4 Co1 O4 180.00(3) . 2_557
O8 Co2 O8 180.00(7) . 2_466
O8 Co2 O9 89.90(5) . .
O8 Co2 O9 90.10(5) 2_466 .
O8 Co2 O9 90.10(5) . 2_466
O8 Co2 O9 89.90(5) 2_466 2_466
O9 Co2 O9 180.000(1) . 2_466
O8 Co2 N1 88.47(5) . 2_466
O8 Co2 N1 91.53(5) 2_466 2_466
O9 Co2 N1 102.23(5) . 2_466
O9 Co2 N1 77.77(5) 2_466 2_466
O8 Co2 N1 91.53(5) . .
O8 Co2 N1 88.47(5) 2_466 .
O9 Co2 N1 77.77(5) . .
O9 Co2 N1 102.23(5) 2_466 .
N1 Co2 N1 180.00(7) 2_466 .
O5 Co3 O5 180.000(1) 2_567 .
O5 Co3 O6 90.07(6) 2_567 2_567
O5 Co3 O6 89.93(6) . 2_567
O5 Co3 O6 89.93(6) 2_567 .
O5 Co3 O6 90.07(6) . .
O6 Co3 O6 180.0 2_567 .
O5 Co3 O7 87.66(5) 2_567 .
O5 Co3 O7 92.34(5) . .
O6 Co3 O7 90.18(5) 2_567 .
O6 Co3 O7 89.82(5) . .
O5 Co3 O7 92.34(5) 2_567 2_567
O5 Co3 O7 87.66(5) . 2_567
O6 Co3 O7 89.82(5) 2_567 2_567
O6 Co3 O7 90.18(5) . 2_567
O7 Co3 O7 180.0 . 2_567
C12 N1 C10 118.11(12) . .
C12 N1 Co2 127.39(10) . .
C10 N1 Co2 113.77(9) . .
C1 O1 Co1 131.61(11) . 1_655
C14 O4 Co1 149.10(11) . .
C14 O7 Co3 128.09(10) . .
C13 O9 Co2 117.41(9) . .
O2 C1 O1 125.55(14) . .
O2 C1 C2 118.10(14) . .
O1 C1 C2 116.32(13) . .
C5 C2 C3 119.05(13) . .
C5 C2 C1 119.86(13) . .
C3 C2 C1 121.00(13) . .
C4 C3 C2 120.17(14) . .
C3 C4 C7 121.20(14) . .
C2 C5 C6 121.58(13) . .
C5 C6 C7 119.39(13) . .
C5 C6 C14 116.24(12) . .
C7 C6 C14 124.28(12) . .
C4 C7 C6 118.44(13) . .
C4 C7 C8 118.88(13) . .
C6 C7 C8 122.68(13) . .
C11 C8 C9 117.22(13) . .
C11 C8 C7 122.42(13) . .
C9 C8 C7 120.36(13) . .
C10 C9 C8 119.62(13) . .
N1 C10 C9 122.40(13) . .
N1 C10 C13 114.67(12) . .
C9 C10 C13 122.89(13) . .
C12 C11 C8 119.80(14) . .
N1 C12 C11 122.72(14) . .
O10 C13 O9 124.74(14) . .
O10 C13 C10 119.58(13) . .
O9 C13 C10 115.67(13) . .
O4 C14 O7 123.64(14) . .
O4 C14 C6 118.91(13) . .
O7 C14 C6 117.39(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0720(12) 2_557
Co1 O3 2.0720(12) .
Co1 O1 2.0871(12) 1_455
Co1 O1 2.0871(12) 2_657
Co1 O4 2.1329(12) .
Co1 O4 2.1329(12) 2_557
Co2 O8 2.0673(13) .
Co2 O8 2.0673(13) 2_466
Co2 O9 2.0780(11) .
Co2 O9 2.0780(11) 2_466
Co2 N1 2.1072(12) 2_466
Co2 N1 2.1072(12) .
Co3 O5 2.0810(12) 2_567
Co3 O5 2.0810(12) .
Co3 O6 2.1045(13) 2_567
Co3 O6 2.1045(13) .
Co3 O7 2.1067(10) .
Co3 O7 2.1067(10) 2_567
N1 C12 1.3373(19) .
N1 C10 1.3458(19) .
O1 C1 1.255(2) .
O1 Co1 2.0871(12) 1_655
O2 C1 1.2525(19) .
O4 C14 1.2440(18) .
O7 C14 1.2631(18) .
O9 C13 1.2702(18) .
O10 C13 1.2413(18) .
C1 C2 1.5136(19) .
C2 C5 1.387(2) .
C2 C3 1.389(2) .
C3 C4 1.386(2) .
C4 C7 1.403(2) .
C5 C6 1.393(2) .
C6 C7 1.4081(19) .
C6 C14 1.5150(19) .
C7 C8 1.4877(19) .
C8 C11 1.391(2) .
C8 C9 1.398(2) .
C9 C10 1.3835(19) .
C10 C13 1.512(2) .
C11 C12 1.382(2) .
