#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:38:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231489.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_7231489
loop_
_publ_author_name
'Bai, Nannan'
'Gao, Ruicheng'
'Wang, Haihua'
'Wu, Yunlong'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Five transition metal coordination polymers driven by a semirigid
 trifunctional nicotinic acid ligand: selective adsorption and magnetic
 properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5726
_journal_paper_doi               10.1039/C8CE01003J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C28 H16 Co3 N2 O16, H2 O'
_chemical_formula_sum            'C28 H18 Co3 N2 O17'
_chemical_formula_weight         831.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                114.411(4)
_cell_angle_beta                 94.739(5)
_cell_angle_gamma                104.111(5)
_cell_formula_units_Z            1
_cell_length_a                   7.838(2)
_cell_length_b                   10.632(3)
_cell_length_c                   10.783(3)
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.991
_cell_measurement_theta_min      2.275
_cell_volume                     776.3(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4053
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         2.120
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0743 before and 0.0376 after correction. The Ratio of minimum to maximum transmission is 0.7956. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       block
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1784P)²+2.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2501
_reflns_number_total             2868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01003j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7231489--7231493.cif.'
_cod_database_code               7231489
_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_max   0.753
_shelx_estimated_absorpt_t_min   0.690
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Rotating group:
 O8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C9(H9), C7(H7), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Co1 Co 0.0000 0.5000 0.5000 0.0125(4) Uani 1 2 d S T P
Co2 Co 0.54686(9) 0.29901(8) 1.24929(7) 0.0147(3) Uani 1 1 d . . .
N1 N 0.2952(6) 0.2317(5) 1.1243(5) 0.0149(10) Uani 1 1 d . . .
O5 O 0.0624(6) 0.0104(4) 0.7643(4) 0.0209(9) Uani 1 1 d . . .
C12 C -0.0142(7) 0.2181(6) 1.1069(6) 0.0143(11) Uani 1 1 d . . .
C10 C 0.0959(8) 0.1056(6) 0.9052(6) 0.0140(11) Uani 1 1 d . . .
C6 C 0.1553(8) 0.0580(6) 0.6799(5) 0.0148(11) Uani 1 1 d . . .
C11 C -0.0482(8) 0.1374(6) 0.9631(6) 0.0171(12) Uani 1 1 d . . .
H11 H -0.1649 0.1056 0.9073 0.020 Uiso 1 1 calc R . .
C13 C 0.1575(8) 0.2620(6) 1.1847(6) 0.0166(12) Uani 1 1 d . . .
H13 H 0.1785 0.3147 1.2831 0.020 Uiso 1 1 calc R . .
C9 C 0.2648(8) 0.1556(6) 0.9867(6) 0.0152(11) Uani 1 1 d . . .
H9 H 0.3624 0.1353 0.9438 0.018 Uiso 1 1 calc R . .
C7 C 0.1896(8) 0.1995(6) 0.6973(6) 0.0163(12) Uani 1 1 d . . .
H7 H 0.1591 0.2698 0.7734 0.020 Uiso 1 1 calc R . .
C5 C 0.1990(8) -0.0473(6) 0.5693(6) 0.0172(12) Uani 1 1 d . . .
H5 H 0.1733 -0.1439 0.5579 0.021 Uiso 1 1 calc R . .
C4 C 0.2799(8) -0.0077(6) 0.4774(6) 0.0179(12) Uani 1 1 d . . .
H4 H 0.3117 -0.0779 0.4021 0.021 Uiso 1 1 calc R . .
C3 C 0.3165(7) 0.1331(6) 0.4919(6) 0.0142(11) Uani 1 1 d . . .
C2 C 0.2699(7) 0.2365(6) 0.6010(6) 0.0146(11) Uani 1 1 d . . .
C1 C 0.2797(8) 0.3867(6) 0.6148(6) 0.0163(12) Uani 1 1 d . . .
C14 C -0.1655(7) 0.2513(6) 1.1767(6) 0.0162(11) Uani 1 1 d . . .
O1 O 0.3896(6) 0.4928(4) 0.7161(5) 0.0248(10) Uani 1 1 d . . .
O2 O 0.1710(6) 0.3901(5) 0.5268(4) 0.0231(10) Uani 1 1 d . . .
C8 C 0.4113(8) 0.1705(7) 0.3908(6) 0.0187(12) Uani 1 1 d . . .
O4 O 0.4173(6) 0.0766(5) 0.2765(5) 0.0273(10) Uani 1 1 d . . .
O7 O -0.1423(5) 0.3232(5) 1.3064(4) 0.0188(9) Uani 1 1 d . . .
O6 O -0.3201(6) 0.2058(5) 1.1009(4) 0.0261(10) Uani 1 1 d . . .
O3 O 0.4879(6) 0.3065(5) 0.4289(4) 0.0232(10) Uani 1 1 d . . .
O8 O 0.1796(6) 0.5904(5) 0.4052(5) 0.0299(11) Uani 1 1 d . . .
H8A H 0.1580 0.5342 0.3163 0.045 Uiso 1 1 d GR . .
H8B H 0.2895 0.6024 0.4403 0.045 Uiso 1 1 d GR . .
O9 O 0.107(4) 0.574(3) 0.135(2) 0.133(9) Uani 0.5 1 d . U .
H9A H 0.0627 0.4861 0.0901 0.200 Uiso 0.5 1 d R . .
H9B H 0.0735 0.6181 0.0938 0.200 Uiso 0.5 1 d R . .
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 180.00(17) 2_566 .
O2 Co1 O7 88.28(17) . 2_567
O2 Co1 O7 88.28(17) 2_566 1_554
O2 Co1 O7 91.72(17) . 1_554
O2 Co1 O7 91.72(17) 2_566 2_567
O2 Co1 O8 90.35(18) 2_566 .
O2 Co1 O8 90.35(18) . 2_566
O2 Co1 O8 89.65(18) . .
O2 Co1 O8 89.65(18) 2_566 2_566
O7 Co1 O7 180.0 1_554 2_567
O8 Co1 O7 91.97(18) 2_566 2_567
O8 Co1 O7 88.03(18) 2_566 1_554
O8 Co1 O7 88.03(18) . 2_567
O8 Co1 O7 91.97(18) . 1_554
O8 Co1 O8 180.0 . 2_566
N1 Co2 O7 157.64(17) . 1_655
O1 Co2 N1 96.31(18) 2_667 .
O1 Co2 O7 90.44(17) 2_667 1_655
O1 Co2 O6 105.1(2) 2_667 1_655
O6 Co2 N1 98.99(18) 1_655 .
O6 Co2 O7 58.65(15) 1_655 1_655
O3 Co2 N1 102.76(19) 1_556 .
O3 Co2 O1 103.54(18) 1_556 2_667
O3 Co2 O7 96.29(16) 1_556 1_655
O3 Co2 O6 141.54(19) 1_556 1_655
C13 N1 Co2 118.9(4) . .
C9 N1 Co2 122.0(4) . .
C9 N1 C13 119.1(5) . .
C6 O5 C10 117.8(4) . .
C11 C12 C14 119.5(5) . .
C13 C12 C11 119.9(5) . .
C13 C12 C14 120.5(5) . .
C11 C10 O5 118.1(5) . .
C9 C10 O5 120.6(5) . .
C9 C10 C11 121.0(5) . .
O5 C6 C7 122.0(5) . .
O5 C6 C5 116.1(5) . .
C7 C6 C5 121.7(5) . .
C12 C11 H11 121.6 . .
C10 C11 C12 116.8(5) . .
C10 C11 H11 121.6 . .
N1 C13 C12 121.6(5) . .
N1 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
N1 C9 C10 121.6(5) . .
N1 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C6 C7 H7 120.6 . .
C6 C7 C2 118.9(5) . .
C2 C7 H7 120.6 . .
C6 C5 H5 120.9 . .
C4 C5 C6 118.3(5) . .
C4 C5 H5 120.9 . .
C5 C4 H4 119.2 . .
C5 C4 C3 121.5(5) . .
C3 C4 H4 119.2 . .
C4 C3 C8 118.8(5) . .
C2 C3 C4 119.8(5) . .
C2 C3 C8 121.4(5) . .
C7 C2 C1 115.9(5) . .
C3 C2 C7 119.8(5) . .
C3 C2 C1 123.9(5) . .
O1 C1 C2 117.1(5) . .
O2 C1 C2 115.9(5) . .
O2 C1 O1 127.0(5) . .
O7 C14 C12 122.1(5) . .
O7 C14 O6 120.1(5) . .
O6 C14 C12 117.8(5) . .
C1 O1 Co2 126.4(4) . 2_667
C1 O2 Co1 143.6(4) . .
O4 C8 C3 122.2(6) . .
O4 C8 O3 121.2(5) . .
O3 C8 C3 116.6(5) . .
Co1 O7 Co2 114.83(17) 1_556 1_455
C14 O7 Co1 152.5(4) . 1_556
C14 O7 Co2 82.3(3) . 1_455
C14 O6 Co2 98.7(3) . 1_455
C8 O3 Co2 100.4(4) . 1_554
Co1 O8 H8A 110.7 . .
Co1 O8 H8B 110.5 . .
H8A O8 H8B 108.3 . .
H9A O9 H9B 111.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.055(4) 2_566
Co1 O2 2.055(4) .
Co1 O7 2.118(4) 2_567
Co1 O7 2.118(4) 1_554
Co1 O8 2.084(5) .
Co1 O8 2.084(5) 2_566
Co2 N1 2.073(5) .
Co2 O1 2.008(4) 2_667
Co2 O7 2.387(4) 1_655
Co2 O6 2.025(4) 1_655
Co2 O3 2.002(4) 1_556
N1 C13 1.343(7) .
N1 C9 1.330(7) .
O5 C10 1.391(7) .
O5 C6 1.387(7) .
C12 C11 1.390(8) .
C12 C13 1.385(8) .
C12 C14 1.493(7) .
C10 C11 1.381(8) .
C10 C9 1.374(8) .
C6 C7 1.390(8) .
C6 C5 1.393(8) .
C11 H11 0.9500 .
C13 H13 0.9500 .
C9 H9 0.9500 .
C7 H7 0.9500 .
C7 C2 1.398(8) .
C5 H5 0.9500 .
C5 C4 1.372(8) .
C4 H4 0.9500 .
C4 C3 1.391(8) .
C3 C2 1.388(8) .
C3 C8 1.499(8) .
C2 C1 1.522(7) .
C1 O1 1.249(7) .
C1 O2 1.240(7) .
C14 O7 1.257(7) .
C14 O6 1.263(7) .
O1 Co2 2.009(4) 2_667
C8 O4 1.238(8) .
C8 O3 1.290(8) .
O7 Co1 2.118(4) 1_556
O7 Co2 2.387(4) 1_455
O6 Co2 2.025(4) 1_455
O3 Co2 2.002(4) 1_554
O8 H8A 0.8686 .
O8 H8B 0.8692 .
O9 H9A 0.8133 .
O9 H9B 0.8394 .
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_4
Co2 N1 C13 C12 -179.1(4) .
Co2 N1 C9 C10 176.9(4) .
O5 C10 C11 C12 172.2(5) .
O5 C10 C9 N1 -171.4(5) .
O5 C6 C7 C2 -174.4(5) .
O5 C6 C5 C4 175.6(5) .
C12 C14 O7 Co1 44.4(11) 1_556
C12 C14 O7 Co2 175.6(5) 1_455
C12 C14 O6 Co2 -174.9(4) 1_455
C10 O5 C6 C7 -38.6(8) .
C10 O5 C6 C5 146.6(5) .
C6 O5 C10 C11 124.4(6) .
C6 O5 C10 C9 -61.6(7) .
C6 C7 C2 C3 -1.1(8) .
C6 C7 C2 C1 171.8(5) .
C6 C5 C4 C3 -0.7(9) .
C11 C12 C13 N1 1.8(9) .
C11 C12 C14 O7 179.6(5) .
C11 C12 C14 O6 -1.1(8) .
C11 C10 C9 N1 2.4(8) .
C13 N1 C9 C10 -0.9(8) .
C13 C12 C11 C10 -0.3(8) .
C13 C12 C14 O7 2.3(9) .
C13 C12 C14 O6 -178.4(5) .
C9 N1 C13 C12 -1.2(8) .
C9 C10 C11 C12 -1.7(8) .
C7 C6 C5 C4 0.8(9) .
C7 C2 C1 O1 72.2(7) .
C7 C2 C1 O2 -104.7(6) .
C5 C6 C7 C2 0.1(9) .
C5 C4 C3 C2 -0.4(9) .
C5 C4 C3 C8 177.8(5) .
C4 C3 C2 C7 1.3(8) .
C4 C3 C2 C1 -171.1(5) .
C4 C3 C8 O4 19.0(8) .
C4 C3 C8 O3 -160.7(5) .
C3 C2 C1 O1 -115.2(6) .
C3 C2 C1 O2 67.9(7) .
C3 C8 O3 Co2 -169.2(4) 1_554
C2 C3 C8 O4 -162.9(6) .
C2 C3 C8 O3 17.4(8) .
C2 C1 O1 Co2 172.7(4) 2_667
C2 C1 O2 Co1 138.8(6) .
C14 C12 C11 C10 -177.6(5) .
C14 C12 C13 N1 179.1(5) .
O1 C1 O2 Co1 -37.7(11) .
O2 C1 O1 Co2 -10.8(9) 2_667
C8 C3 C2 C7 -176.8(5) .
C8 C3 C2 C1 10.8(8) .
O4 C8 O3 Co2 11.1(6) 1_554
O7 C14 O6 Co2 4.4(6) 1_455
O6 C14 O7 Co1 -134.9(7) 1_556
O6 C14 O7 Co2 -3.7(5) 1_455
