#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:41:04 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062843.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_7062843
loop_
_publ_author_name
'Zhang, Xiaoyu'
'Qin, Tianrui'
'Xiang, Ruifang'
'Dong, Xiuyan'
'Sakiyama, Hiroshi'
'Muddassir, Mohd.'
'Pan, Ying'
_publ_section_title
;
 Impact of N-donor auxiliary ligands on three new Co(ii)-based
 coordination polymers with symmetrical tetracarboxylate ligands: a
 magnetism study
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20426
_journal_page_last               20434
_journal_paper_doi               10.1039/D3NJ03772J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'[Co2 (H2O)2 (C10H10N4) (C18H8O8)], 0.5(C18H8O8)'
_chemical_formula_sum            'C37 H26 Co2 N4 O14'
_chemical_formula_weight         868.48
_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-2018/3
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.886(2)
_cell_angle_beta                 90.701(3)
_cell_angle_gamma                112.409(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0125(7)
_cell_length_b                   9.6714(8)
_cell_length_c                   13.1079(11)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.40
_cell_volume                     871.22(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7683
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+1.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                3416
_reflns_number_total             3949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03772j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7062842--7062844.cif.'
_cod_database_code               7062843
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.970
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 0.48702(4) 0.29311(4) 0.53443(3) 0.01752(11) Uani 1 1 d . . . . .
O1 O 0.6850(2) 0.51398(19) 0.62594(14) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.6961(2) 0.61818(19) 0.49785(13) 0.0174(3) Uani 1 1 d . . . . .
O3 O 1.2960(2) 1.0719(2) 0.53876(14) 0.0209(4) Uani 1 1 d . . . . .
O4 O 1.3789(2) 1.2812(2) 0.69218(14) 0.0232(4) Uani 1 1 d . . . . .
O1W O 0.6959(3) 0.2229(2) 0.5605(2) 0.0382(5) Uani 1 1 d D . . . .
H1W1 H 0.703(4) 0.136(2) 0.525(2) 0.035(9) Uiso 1 1 d D . . . .
H1W2 H 0.794(3) 0.284(3) 0.603(3) 0.063(13) Uiso 1 1 d D . . . .
N1 N 0.4939(12) 0.1890(12) 0.3650(7) 0.0208(5) Uani 0.5 1 d G U P A -1
C12 C 0.3563(10) 0.0386(12) 0.3046(9) 0.0154(13) Uani 0.5 1 d G U P A -1
H12 H 0.265954 -0.013388 0.339045 0.019 Uiso 0.5 1 calc R U P A -1
C13 C 0.3536(11) -0.0342(10) 0.1927(9) 0.0189(14) Uani 0.5 1 d G U P A -1
H13 H 0.261489 -0.134927 0.152316 0.023 Uiso 0.5 1 calc R U P A -1
C14 C 0.4885(14) 0.0434(13) 0.1413(7) 0.0281(6) Uani 0.5 1 d G U P A -1
C15 C 0.6262(11) 0.1939(13) 0.2017(8) 0.0225(15) Uani 0.5 1 d G U P A -1
H15 H 0.716466 0.245843 0.167211 0.027 Uiso 0.5 1 calc R U P A -1
C16 C 0.6288(10) 0.2667(9) 0.3135(8) 0.0174(13) Uani 0.5 1 d G U P A -1
H16 H 0.720935 0.367385 0.353940 0.021 Uiso 0.5 1 calc R U P A -1
N2 N 0.4901(19) -0.039(3) 0.029(2) 0.023(2) Uani 0.5 1 d . U P A -1
H2N H 0.447379 -0.144999 -0.001526 0.027 Uiso 0.5 1 calc R U P A -1
N1' N 0.5021(13) -0.1928(12) -0.3640(7) 0.0208(5) Uani 0.5 1 d G . P A -1
C12' C 0.6039(10) -0.0276(12) -0.3124(9) 0.0154(13) Uani 0.5 1 d G . P A -1
H12' H 0.666839 0.032198 -0.352966 0.019 Uiso 0.5 1 calc R U P A -1
C13' C 0.6118(12) 0.0481(9) -0.2002(9) 0.0189(14) Uani 0.5 1 d G . P A -1
H13' H 0.679940 0.158545 -0.165747 0.023 Uiso 0.5 1 calc R U P A -1
C14' C 0.5178(14) -0.0414(13) -0.1396(7) 0.0281(6) Uani 0.5 1 d G . P A -1
C15' C 0.4159(11) -0.2065(12) -0.1912(8) 0.0225(15) Uani 0.5 1 d G . P A -1
H15' H 0.353023 -0.266371 -0.150657 0.027 Uiso 0.5 1 calc R U P A -1
C16' C 0.4081(11) -0.2822(9) -0.3034(8) 0.0174(13) Uani 0.5 1 d G . P A -1
H16' H 0.339920 -0.392720 -0.337875 0.021 Uiso 0.5 1 calc R U P A -1
N2' N 0.555(2) 0.047(3) -0.023(2) 0.023(2) Uani 0.5 1 d . . P A -1
H2N' H 0.617424 0.151943 0.007456 0.027 Uiso 0.5 1 calc R U P A -1
C1 C 0.7483(3) 0.6280(3) 0.59153(18) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.8967(3) 0.7832(3) 0.66755(18) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.9110(3) 0.8293(3) 0.78082(19) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.832058 0.759685 0.810564 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0425(3) 0.9787(3) 0.85102(19) 0.0187(5) Uani 1 1 d . . . . .
C5 C 1.1648(3) 1.0774(3) 0.80366(19) 0.0183(5) Uani 1 1 d . . . . .
H5 H 1.255440 1.175995 0.848944 0.022 Uiso 1 1 calc R U . . .
C6 C 1.1532(3) 1.0307(3) 0.69000(18) 0.0160(5) Uani 1 1 d . . . . .
C7 C 1.0168(3) 0.8841(3) 0.62188(18) 0.0162(5) Uani 1 1 d . . . . .
H7 H 1.005988 0.853720 0.545910 0.019 Uiso 1 1 calc R U . . .
C8 C 1.2840(3) 1.1350(3) 0.63881(19) 0.0172(5) Uani 1 1 d . . . . .
C9 C 1.0564(4) 1.0358(3) 0.97115(19) 0.0222(5) Uani 1 1 d . . . . .
H9 H 1.154622 1.132581 1.011171 0.027 Uiso 1 1 calc R U . . .
O5 O 0.9930(9) 0.4229(9) 0.7159(5) 0.0446(19) Uani 0.5 1 d D U P B -2
O6 O 0.7768(5) 0.4831(5) 0.8018(3) 0.0301(9) Uani 0.5 1 d D U P B -2
O7 O 0.7396(5) 0.5489(4) 1.1676(3) 0.0272(8) Uani 0.5 1 d D U P B -2
O8 O 0.9781(10) 0.6236(10) 1.2923(6) 0.055(2) Uani 0.5 1 d D U P B -2
C17 C 0.9256(6) 0.4596(4) 0.7986(4) 0.0243(11) Uani 0.5 1 d D U P B -2
C18 C 1.0124(4) 0.4844(3) 0.9077(2) 0.019(2) Uani 0.5 1 d DG U P B -2
C19 C 0.9239(4) 0.5139(4) 0.9981(3) 0.0240(11) Uani 0.5 1 d G U P B -2
H19 H 0.810988 0.518679 0.990191 0.029 Uiso 0.5 1 calc R U P B -2
C20 C 1.0044(4) 0.5362(4) 1.1002(3) 0.021(2) Uani 0.5 1 d DG U P B -2
C21 C 1.1732(4) 0.5290(4) 1.1120(2) 0.0232(10) Uani 0.5 1 d G U P B -2
H21 H 1.226988 0.543901 1.180370 0.028 Uiso 0.5 1 calc R U P B -2
C22 C 1.2616(4) 0.4996(4) 1.0216(2) 0.0221(10) Uani 0.5 1 d G U P B -2
C23 C 1.1812(4) 0.4773(3) 0.9194(2) 0.0230(10) Uani 0.5 1 d G U P B -2
H23 H 1.240335 0.457570 0.858930 0.028 Uiso 0.5 1 calc R U P B -2
C24 C 0.9066(6) 0.5730(4) 1.1951(4) 0.0256(11) Uani 0.5 1 d D U P B -2
C25 C 1.4440(6) 0.4998(5) 1.0378(4) 0.0245(11) Uani 0.5 1 d D U P B -2
H25 H 1.486204 0.499769 1.106676 0.029 Uiso 0.5 1 d R U P B -2
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
_geom_angle_publ_flag
O1 Co1 O2 94.63(7) . 2_666 ?
O1 Co1 O1W 81.12(8) . . ?
O2 Co1 O1W 173.13(8) 2_666 . ?
O1 Co1 N1 119.1(3) . . ?
O2 Co1 N1 91.60(19) 2_666 . ?
O1W Co1 N1 85.8(2) . . ?
O1 Co1 O3 144.88(7) . 1_445 ?
O2 Co1 O3 98.41(7) 2_666 1_445 ?
O1W Co1 O3 88.10(8) . 1_445 ?
N1 Co1 O3 93.0(3) . 1_445 ?
O1 Co1 O4 88.11(6) . 1_445 ?
O2 Co1 O4 90.86(7) 2_666 1_445 ?
O1W Co1 O4 94.37(9) . 1_445 ?
N1 Co1 O4 152.3(3) . 1_445 ?
O3 Co1 O4 59.34(6) 1_445 1_445 ?
C1 O1 Co1 123.49(15) . . ?
C1 O2 Co1 124.25(16) . 2_666 ?
C8 O3 Co1 93.42(13) . 1_665 ?
C8 O4 Co1 87.04(14) . 1_665 ?
C12 N1 C16 120.0 . . ?
C12 N1 Co1 117.8(5) . . ?
C16 N1 Co1 122.2(5) . . ?
N1 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 N2 118.7(11) . . ?
C15 C14 N2 121.2(11) . . ?
C14 C15 C16 120.0 . . ?
C15 C16 N1 120.0 . . ?
N2' N2 C14 115.3(11) . . ?
C12' N1' C16' 120.0 . . ?
N1' C12' C13' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' N2' 114.4(12) . . ?
C15' C14' N2' 125.2(12) . . ?
C16' C15' C14' 120.0 . . ?
C15' C16' N1' 120.0 . . ?
N2 N2' C14' 112.8(11) . . ?
O2 C1 O1 123.9(2) . . ?
O2 C1 C2 118.53(19) . . ?
O1 C1 C2 117.5(2) . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 C1 121.4(2) . . ?
C7 C2 C1 118.4(2) . . ?
C2 C3 C4 121.0(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C9 122.8(2) . . ?
C5 C4 C9 119.1(2) . . ?
C6 C5 C4 121.2(2) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 C8 118.8(2) . . ?
C5 C6 C8 121.5(2) . . ?
C6 C7 C2 119.9(2) . . ?
O4 C8 O3 120.2(2) . . ?
O4 C8 C6 121.5(2) . . ?
O3 C8 C6 118.4(2) . . ?
C9 C9 C4 127.0(3) 2_777 . ?
O5 C17 O6 125.1(5) . . ?
O5 C17 C18 121.7(5) . . ?
O6 C17 C18 113.2(4) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C23 C18 C17 120.1(3) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C24 122.2(3) . . ?
C19 C20 C24 117.7(3) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C25 121.3(3) . . ?
C21 C22 C25 118.6(3) . . ?
C22 C23 C18 120.0 . . ?
O8 C24 O7 122.4(5) . . ?
O8 C24 C20 123.5(5) . . ?
O7 C24 C20 114.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0358(16) . ?
Co1 O2 2.0641(18) 2_666 ?
Co1 O1W 2.095(2) . ?
Co1 N1 2.115(9) . ?
Co1 O3 2.1242(16) 1_445 ?
Co1 O4 2.2736(18) 1_445 ?
O1 C1 1.262(3) . ?
O2 C1 1.253(3) . ?
O3 C8 1.267(3) . ?
O4 C8 1.250(3) . ?
N1 C12 1.3900 . ?
N1 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 N2 1.42(3) . ?
C15 C16 1.3900 . ?
N2 N2' 1.221(5) . ?
N1' C12' 1.3900 . ?
N1' C16' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' N2' 1.43(3) . ?
C15' C16' 1.3900 . ?
C1 C2 1.501(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.401(3) . ?
C4 C9 1.468(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.391(3) . ?
C6 C8 1.496(3) . ?
C9 C9 1.328(5) 2_777 ?
O5 C17 1.221(7) . ?
O6 C17 1.294(5) . ?
O7 C24 1.292(5) . ?
O8 C24 1.238(7) . ?
C17 C18 1.484(5) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C24 1.491(5) . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C25 1.474(5) . ?
