#------------------------------------------------------------------------------
#$Date: 2021-07-08 09:50:20 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564024.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_1564024
loop_
_publ_author_name
'Wei, Han'
'Huang, Hong'
'Gao, Wei'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 2D/3D coordination polymers based on di-, tri-, tetranuclear and
 polymeric chain units with a tricarboxylate ligand: Structures, magnetic
 and luminescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119944
_journal_paper_doi               10.1016/j.ica.2020.119944
_journal_volume                  513
_journal_year                    2020
_chemical_formula_sum            'C40 H26 Co2 N4 O18'
_chemical_formula_weight         968.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.413(3)
_cell_angle_beta                 96.069(3)
_cell_angle_gamma                99.130(3)
_cell_formula_units_Z            1
_cell_length_a                   7.168(2)
_cell_length_b                   9.922(3)
_cell_length_c                   13.038(4)
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.48
_cell_volume                     904.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6471
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         1.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0270
_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)+(0.0376P)²+0.5944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2887
_reflns_number_total             3164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CP1.cif
_cod_data_source_block           1
_cod_original_cell_volume        904.6(5)
_cod_database_code               1564024
_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   0.906
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_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_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 0.33766(4) 0.55651(3) 0.41566(2) 0.02239(10) Uani 1 1 d . . . . .
O1 O 0.3664(2) 0.39258(14) 0.49352(11) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.2504(3) 0.24717(17) 0.35456(12) 0.0456(5) Uani 1 1 d . . . . .
O3 O 0.3030(2) -0.24375(15) 0.41659(12) 0.0310(4) Uani 1 1 d . . . . .
O4 O 0.2189(3) -0.32094(15) 0.55957(13) 0.0371(4) Uani 1 1 d . . . . .
O5 O 0.5080(3) 0.0064(2) 0.82196(15) 0.0527(5) Uani 1 1 d . . . . .
O6 O 0.3497(3) -0.12099(18) 0.92002(16) 0.0560(5) Uani 1 1 d . . . . .
O7 O 0.1154(3) 0.1699(2) 1.16889(13) 0.0465(5) Uani 1 1 d . . . . .
H7 H 0.141(5) 0.204(3) 1.237(3) 0.070 Uiso 1 1 d . U . . .
O8 O 0.0300(3) 0.37137(19) 1.13517(13) 0.0440(4) Uani 1 1 d . . . . .
O9 O 0.0498(3) 0.49146(17) 0.34615(13) 0.0323(4) Uani 1 1 d . . . . .
H9A H -0.022(4) 0.445(3) 0.375(2) 0.048 Uiso 1 1 d . U . . .
H9B H 0.040(4) 0.453(3) 0.292(2) 0.048 Uiso 1 1 d . U . . .
N1 N 0.3742(3) -0.0210(2) 0.87128(15) 0.0338(5) Uani 1 1 d . . . . .
N2 N 0.4363(2) 0.54530(17) 0.26799(13) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.2920(3) 0.2711(2) 0.44870(16) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.2588(3) 0.15939(19) 0.51681(15) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.2601(3) 0.0234(2) 0.47891(15) 0.0213(4) Uani 1 1 d . . . . .
H3A H 0.2800 0.0015 0.4104 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2315(3) -0.0794(2) 0.54412(15) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.1987(3) -0.0464(2) 0.64615(16) 0.0220(4) Uani 1 1 d . . . . .
H5A H 0.1772 -0.1155 0.6891 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1976(3) 0.0902(2) 0.68460(15) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.2285(3) 0.1918(2) 0.61875(15) 0.0211(4) Uani 1 1 d . . . . .
H7A H 0.2289 0.2829 0.6435 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2482(3) -0.2240(2) 0.50474(16) 0.0234(4) Uani 1 1 d . . . . .
C9 C 0.1677(3) 0.1327(2) 0.79326(15) 0.0220(4) Uani 1 1 d . . . . .
C10 C 0.2396(3) 0.0756(2) 0.87970(16) 0.0246(4) Uani 1 1 d . . . . .
C11 C 0.2036(3) 0.1115(2) 0.97913(16) 0.0284(5) Uani 1 1 d . . . . .
H11A H 0.2464 0.0651 1.0333 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1026(3) 0.2176(2) 0.99779(16) 0.0265(5) Uani 1 1 d . . . . .
C13 C 0.0365(3) 0.2830(2) 0.91499(17) 0.0299(5) Uani 1 1 d . . . . .
H13A H -0.0256 0.3574 0.9270 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0628(3) 0.2377(2) 0.81488(16) 0.0285(5) Uani 1 1 d . . . . .
H14A H 0.0093 0.2781 0.7600 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0768(3) 0.2628(3) 1.10739(17) 0.0326(5) Uani 1 1 d . . . . .
C16 C 0.5159(3) 0.4416(2) 0.22876(16) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.5532 0.3799 0.2730 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5451(4) 0.4219(2) 0.12601(17) 0.0311(5) Uani 1 1 d . . . . .
H17A H 0.6011 0.3483 0.1027 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4911(3) 0.5118(2) 0.05666(15) 0.0207(4) Uani 1 1 d . . . . .
C19 C 0.4181(3) 0.6232(2) 0.09906(16) 0.0242(4) Uani 1 1 d . . . . .
H19A H 0.3857 0.6890 0.0573 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3936(3) 0.6366(2) 0.20302(16) 0.0245(4) Uani 1 1 d . . . . .
H20A H 0.3452 0.7125 0.2294 0.029 Uiso 1 1 calc R U . . .
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
O1 Co1 O3 149.65(6) . 1_565
O1 Co1 N2 114.24(6) . .
O3 Co1 N2 94.49(6) 1_565 .
O1 Co1 O9 98.55(6) . .
O3 Co1 O9 90.07(7) 1_565 .
N2 Co1 O9 91.08(7) . .
O1 Co1 O1 74.52(6) . 2_666
O3 Co1 O1 94.37(6) 1_565 2_666
N2 Co1 O1 94.85(6) . 2_666
O9 Co1 O1 172.29(6) . 2_666
C1 O1 Co1 118.63(13) . .
C1 O1 Co1 123.45(13) . 2_666
Co1 O1 Co1 105.49(6) . 2_666
C8 O3 Co1 100.01(12) . 1_545
C15 O7 H7 113(2) . .
Co1 O9 H9A 120(2) . .
Co1 O9 H9B 114(2) . .
H9A O9 H9B 103(3) . .
O5 N1 O6 124.2(2) . .
O5 N1 C10 118.70(19) . .
O6 N1 C10 117.0(2) . .
C16 N2 C20 116.70(17) . .
C16 N2 Co1 124.06(13) . .
C20 N2 Co1 118.56(13) . .
O2 C1 O1 122.23(19) . .
O2 C1 C2 120.63(19) . .
O1 C1 C2 117.13(17) . .
C7 C2 C3 120.09(18) . .
C7 C2 C1 119.45(17) . .
C3 C2 C1 120.46(18) . .
C4 C3 C2 119.66(18) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 119.98(18) . .
C3 C4 C8 119.09(18) . .
C5 C4 C8 120.83(17) . .
C4 C5 C6 120.52(18) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C7 C6 C5 118.75(18) . .
C7 C6 C9 118.04(17) . .
C5 C6 C9 123.20(17) . .
C2 C7 C6 120.98(18) . .
C2 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
O4 C8 O3 120.70(19) . .
O4 C8 C4 121.51(19) . .
O3 C8 C4 117.67(17) . .
C10 C9 C14 115.25(18) . .
C10 C9 C6 124.38(18) . .
C14 C9 C6 120.36(18) . .
C11 C10 C9 123.73(19) . .
C11 C10 N1 114.64(18) . .
C9 C10 N1 121.45(18) . .
C10 C11 C12 119.23(19) . .
C10 C11 H11A 120.4 . .
C12 C11 H11A 120.4 . .
C11 C12 C13 119.15(19) . .
C11 C12 C15 118.7(2) . .
C13 C12 C15 122.0(2) . .
C14 C13 C12 120.2(2) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C13 C14 C9 122.2(2) . .
C13 C14 H14A 118.9 . .
C9 C14 H14A 118.9 . .
O8 C15 O7 125.2(2) . .
O8 C15 C12 124.0(2) . .
O7 C15 C12 110.7(2) . .
N2 C16 C17 123.15(19) . .
N2 C16 H16A 118.4 . .
C17 C16 H16A 118.4 . .
C16 C17 C18 120.47(19) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C19 C18 C17 116.01(18) . .
C19 C18 C18 122.2(2) . 2_665
C17 C18 C18 121.8(2) . 2_665
C20 C19 C18 120.23(18) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
N2 C20 C19 123.26(19) . .
N2 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0229(14) .
Co1 O3 2.0352(16) 1_565
Co1 N2 2.1195(17) .
Co1 O9 2.1369(19) .
Co1 O1 2.2745(16) 2_666
O1 C1 1.295(3) .
O1 Co1 2.2745(16) 2_666
O2 C1 1.223(3) .
O3 C8 1.261(3) .
O3 Co1 2.0352(16) 1_545
O4 C8 1.256(3) .
O5 N1 1.220(3) .
O6 N1 1.227(3) .
O7 C15 1.320(3) .
O7 H7 0.90(4) .
O8 C15 1.213(3) .
O9 H9A 0.78(3) .
O9 H9B 0.77(3) .
N1 C10 1.469(3) .
N2 C16 1.340(3) .
N2 C20 1.345(3) .
C1 C2 1.490(3) .
C2 C7 1.385(3) .
C2 C3 1.394(3) .
C3 C4 1.393(3) .
C3 H3A 0.9300 .
C4 C5 1.393(3) .
C4 C8 1.505(3) .
C5 C6 1.401(3) .
C5 H5A 0.9300 .
C6 C7 1.391(3) .
C6 C9 1.487(3) .
C7 H7A 0.9300 .
C9 C10 1.396(3) .
C9 C14 1.402(3) .
C10 C11 1.374(3) .
C11 C12 1.387(3) .
C11 H11A 0.9300 .
C12 C13 1.390(3) .
C12 C15 1.496(3) .
C13 C14 1.382(3) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C16 C17 1.378(3) .
C16 H16A 0.9300 .
C17 C18 1.396(3) .
C17 H17A 0.9300 .
C18 C19 1.390(3) .
C18 C18 1.496(4) 2_665
C19 C20 1.382(3) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
