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#$Date: 2024-01-06 10:48:08 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062840.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_7062840
loop_
_publ_author_name
'Zhang, Xiaoyu'
'Qin, Tianrui'
'Liu, Yichen'
'An, Ning'
'Afzal, Mohd'
'Alarifi, Abdullah'
'Muddassir, Mohd.'
'Sakiyama, Hiroshi'
'Mohanty, Aurobinda'
'Dong, Xiuyan'
_publ_section_title
;
 Structures and magnetic studies of four new Ni(ii) coordination polymers
 built using symmetrical tetracarboxylate and N-donor linkers
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21214
_journal_page_last               21224
_journal_paper_doi               10.1039/D3NJ03643J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '[Ni2 (H2O)2 (C10H10N4) (C18H8O8)], 2C2H3O2'
_chemical_formula_sum            'C32 H28 N4 Ni2 O14'
_chemical_formula_weight         810.00
_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
;
2023-07-18 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.763(1)
_cell_angle_beta                 90.633(2)
_cell_angle_gamma                112.746(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0206(3)
_cell_length_b                   9.7574(3)
_cell_length_c                   13.0392(4)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.97
_cell_measurement_theta_min      4.50
_cell_volume                     866.89(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_number            3101
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.974
_diffrn_reflns_theta_min         4.497
_exptl_absorpt_coefficient_mu    6.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0895
_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)+(0.0830P)²+12.1888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                2752
_reflns_number_total             3101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03643j2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
'Adding full bibliography for 7062838--7062841.cif.'
_cod_database_code               7062840
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.430
_shelx_estimated_absorpt_t_max   0.470
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
Ni1 Ni 0.50849(14) 0.71265(12) 0.46280(8) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.3052(7) 0.4907(6) 0.3872(4) 0.0249(12) Uani 1 1 d . . . . .
O2 O 0.3139(7) 0.3809(6) 0.5097(4) 0.0215(11) Uani 1 1 d . . . . .
O3 O -0.2903(7) -0.0727(6) 0.4648(4) 0.0217(11) Uani 1 1 d . . . . .
O4 O -0.3870(7) -0.2817(6) 0.3075(4) 0.0228(12) Uani 1 1 d . . . . .
O1W O 0.3168(9) 0.7877(7) 0.4279(5) 0.0394(15) Uani 1 1 d . . . . .
H1W1 H 0.313602 0.860752 0.485391 0.059 Uiso 1 1 d R U . . .
H1W2 H 0.213004 0.709501 0.405720 0.059 Uiso 1 1 d R U . . .
C1 C 0.2518(10) 0.3725(8) 0.4174(5) 0.0154(14) Uani 1 1 d . . . . .
C2 C 0.0917(11) 0.1717(9) 0.2235(6) 0.0219(16) Uani 1 1 d . . . . .
H2A H 0.173773 0.243372 0.194515 0.026 Uiso 1 1 calc R U . . .
C3 C -0.1525(10) -0.0314(8) 0.3119(6) 0.0184(15) Uani 1 1 d . . . . .
C4 C 0.1038(10) 0.2152(8) 0.3362(6) 0.0189(15) Uani 1 1 d . . . . .
C5 C -0.0431(11) 0.0200(9) 0.1498(6) 0.0247(17) Uani 1 1 d . . . . .
C6 C -0.0161(10) 0.1132(9) 0.3820(6) 0.0188(15) Uani 1 1 d . . . . .
H6 H -0.003316 0.143492 0.460398 0.023 Uiso 1 1 calc R U . . .
C7 C -0.1650(11) -0.0789(9) 0.1967(6) 0.0216(16) Uani 1 1 d . . . . .
H7 H -0.258001 -0.180150 0.149252 0.026 Uiso 1 1 calc R U . . .
C8 C -0.2842(10) -0.1371(9) 0.3627(6) 0.0182(15) Uani 1 1 d . . . . .
C9 C -0.0578(11) -0.0375(9) 0.0285(6) 0.0243(17) Uani 1 1 d . U . . .
H9 H -0.158080 -0.137024 -0.014098 0.029 Uiso 1 1 calc R U . . .
N1 N 0.494(3) 0.806(3) 0.6300(17) 0.0262(15) Uani 0.5 1 d G . P A -1
C10 C 0.351(3) 0.732(2) 0.6781(17) 0.028(4) Uani 0.5 1 d G U P A -1
H10 H 0.252817 0.631868 0.633516 0.033 Uiso 0.5 1 calc R U P A -1
C11 C 0.352(2) 0.803(3) 0.7914(18) 0.035(4) Uani 0.5 1 d DG U P A -1
H11 H 0.254654 0.751663 0.824231 0.042 Uiso 0.5 1 calc R U P A -1
C12 C 0.496(3) 0.949(3) 0.8566(16) 0.043(3) Uani 0.5 1 d DG U P A -1
C13 C 0.639(3) 1.023(2) 0.809(2) 0.032(4) Uani 0.5 1 d DG U P A -1
H13 H 0.737902 1.122850 0.853144 0.039 Uiso 0.5 1 calc R U P A -1
C14 C 0.638(3) 0.952(3) 0.695(2) 0.026(4) Uani 0.5 1 d G U P A -1
H14 H 0.736068 1.003056 0.662427 0.031 Uiso 0.5 1 calc R U P A -1
N2 N 0.505(4) 1.022(4) 0.9737(18) 0.058(4) Uani 0.5 1 d D . P A -1
H2 H 0.546142 1.127512 1.004982 0.070 Uiso 0.5 1 calc R U P A -1
N1' N 0.504(3) 1.194(3) 1.3691(16) 0.0262(15) Uani 0.5 1 d G . P A -1
C10' C 0.607(3) 1.279(2) 1.3091(18) 0.028(4) Uani 0.5 1 d G . P A -1
H10' H 0.686429 1.390376 1.345926 0.033 Uiso 0.5 1 calc R U P A -1
C11' C 0.594(3) 1.202(3) 1.1951(18) 0.035(4) Uani 0.5 1 d DG . P A -1
H11' H 0.664885 1.259731 1.154007 0.042 Uiso 0.5 1 calc R U P A -1
C12' C 0.478(3) 1.039(3) 1.1411(16) 0.043(3) Uani 0.5 1 d DG . P A -1
C13' C 0.375(3) 0.954(2) 1.201(2) 0.032(4) Uani 0.5 1 d DG . P A -1
H13' H 0.295724 0.842643 1.164338 0.039 Uiso 0.5 1 calc R U P A -1
C14' C 0.388(3) 1.031(3) 1.315(2) 0.026(4) Uani 0.5 1 d G . P A -1
H14' H 0.317264 0.973287 1.356257 0.031 Uiso 0.5 1 calc R U P A -1
N2' N 0.465(4) 0.956(4) 1.0246(19) 0.058(4) Uani 0.5 1 d D . P A -1
H2' H 0.422780 0.849896 0.995402 0.070 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 '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 Ni1 O1W 84.1(2) . . ?
O1 Ni1 O2 91.5(2) . 2_666 ?
O1W Ni1 O2 175.5(2) . 2_666 ?
O1 Ni1 N1 110.1(7) . . ?
O1W Ni1 N1 89.4(7) . . ?
O2 Ni1 N1 92.7(7) 2_666 . ?
O1 Ni1 O3 153.6(2) . 1_665 ?
O1W Ni1 O3 87.7(2) . 1_665 ?
O2 Ni1 O3 96.1(2) 2_666 1_665 ?
N1 Ni1 O3 94.8(7) . 1_665 ?
O1 Ni1 O4 94.1(2) . 1_665 ?
O1W Ni1 O4 90.4(2) . 1_665 ?
O2 Ni1 O4 89.4(2) 2_666 1_665 ?
N1 Ni1 O4 155.6(7) . 1_665 ?
O3 Ni1 O4 60.86(19) 1_665 1_665 ?
O1 Ni1 C8 123.9(2) . 1_665 ?
O1W Ni1 C8 89.2(3) . 1_665 ?
O2 Ni1 C8 92.8(2) 2_666 1_665 ?
N1 Ni1 C8 125.5(7) . 1_665 ?
O3 Ni1 C8 30.7(2) 1_665 1_665 ?
O4 Ni1 C8 30.2(2) 1_665 1_665 ?
C1 O1 Ni1 129.5(5) . . ?
C1 O2 Ni1 126.9(5) . 2_666 ?
C8 O3 Ni1 92.1(4) . 1_445 ?
C8 O4 Ni1 86.8(4) . 1_445 ?
O2 C1 O1 123.6(7) . . ?
O2 C1 C4 119.9(6) . . ?
O1 C1 C4 116.5(6) . . ?
C4 C2 C5 120.2(6) . . ?
C6 C3 C7 120.2(6) . . ?
C6 C3 C8 118.3(6) . . ?
C7 C3 C8 121.4(6) . . ?
C2 C4 C6 121.5(7) . . ?
C2 C4 C1 121.7(6) . . ?
C6 C4 C1 116.7(6) . . ?
C7 C5 C2 117.7(7) . . ?
C7 C5 C9 119.3(7) . . ?
C2 C5 C9 123.1(7) . . ?
C3 C6 C4 119.1(6) . . ?
C3 C7 C5 121.3(7) . . ?
O4 C8 O3 120.2(6) . . ?
O4 C8 C3 122.4(6) . . ?
O3 C8 C3 117.4(6) . . ?
O4 C8 Ni1 63.0(4) . 1_445 ?
O3 C8 Ni1 57.2(3) . 1_445 ?
C3 C8 Ni1 174.5(5) . 1_445 ?
C9 C9 C5 126.2(9) 2 . ?
C10 N1 C14 120.0 . . ?
C10 N1 Ni1 123.7(13) . . ?
C14 N1 Ni1 116.3(13) . . ?
C11 C10 N1 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 N2 118.6(4) . . ?
C11 C12 N2 121.4(4) . . ?
C12 C13 C14 120.0 . . ?
C13 C14 N1 120.0 . . ?
N2' N2 C12 123.2(15) . . ?
C10' N1' C14' 120.0 . . ?
C11' C10' N1' 120.00(8) . . ?
C10' C11' C12' 120.00(5) . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' N2' 121.2(4) . . ?
C13' C12' N2' 118.8(4) . . ?
C14' C13' C12' 120.00(7) . . ?
C13' C14' N1' 120.00(6) . . ?
N2 N2' C12' 119.5(14) . . ?
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
Ni1 O1 2.010(5) . ?
Ni1 O1W 2.049(6) . ?
Ni1 O2 2.053(5) 2_666 ?
Ni1 N1 2.07(2) . ?
Ni1 O3 2.083(5) 1_665 ?
Ni1 O4 2.211(5) 1_665 ?
Ni1 C8 2.477(7) 1_665 ?
O1 C1 1.270(8) . ?
O2 C1 1.261(8) . ?
O3 C8 1.265(9) . ?
O4 C8 1.247(9) . ?
C1 C4 1.516(10) . ?
C2 C4 1.367(10) . ?
C2 C5 1.420(11) . ?
C3 C6 1.376(10) . ?
C3 C7 1.395(10) . ?
C3 C8 1.510(9) . ?
C4 C6 1.402(10) . ?
C5 C7 1.401(10) . ?
C5 C9 1.465(10) . ?
C9 C9 1.350(14) 2 ?
N1 C10 1.3900 . ?
N1 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 N2 1.426(10) . ?
C13 C14 1.3900 . ?
N2 N2' 1.052(15) . ?
N1' C10' 1.3900 . ?
N1' C14' 1.3900(10) . ?
C10' C11' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' N2' 1.426(10) . ?
C13' C14' 1.3900 . ?
