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#$Date: 2025-08-06 01:01:40 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718972.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_7718972
loop_
_publ_author_name
'Baig, K. Mohamed Yusuf'
'Marimuthu, Sundaramoorthy'
'Maduraiveeran, Govindhan'
'Kole, Goutam Kumar'
_publ_section_title
;
 One-dimensional nickel(II) coordination polymers of
 9-anthracenyl-4'-benzoate and bispyridyl linkers as efficient
 electrocatalysts for hydrogen and oxygen evolution reactions.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11025
_journal_page_last               11035
_journal_paper_doi               10.1039/d5dt00760g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C56 H44 N2 Ni O6'
_chemical_formula_weight         899.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2107(13)
_cell_length_b                   13.7415(6)
_cell_length_c                   13.3650(8)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.87
_cell_volume                     4524.1(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photo II detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40518
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0435
_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)+(0.0817P)²+3.2075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3888
_reflns_number_total             4458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00760g2.cif
_cod_data_source_block           YB87C
_cod_depositor_comments
'Adding full bibliography for 7718970--7718972.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718972
_shelx_shelxl_version_number     2018/3
_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   0.887
_shelx_estimated_absorpt_t_max   0.939
_exptl_absorpt_special_details   'φ and ω scans'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.08874(2) 0.750000 0.02419(14) Uani 1 2 d S T P . .
C1 C 0.37735(9) 0.08440(15) 0.65450(19) 0.0341(5) Uani 1 1 d . . . . .
N1 N 0.500000 0.24398(18) 0.750000 0.0340(6) Uani 1 2 d S T P . .
O1 O 0.42308(6) 0.08540(10) 0.64167(12) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.53202(7) 0.08527(11) 0.62758(13) 0.0372(4) Uani 1 1 d D . . . .
H3A H 0.5688(4) 0.100(2) 0.659(3) 0.074(11) Uiso 1 1 d D . . . .
C3 C 0.33907(9) -0.00414(18) 0.48146(19) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.374466 -0.019338 0.486662 0.048 Uiso 1 1 calc R U . . .
O2 O 0.36912(7) 0.10619(14) 0.73885(14) 0.0483(5) Uani 1 1 d . . . . .
C2 C 0.32989(9) 0.05121(17) 0.56029(17) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.500000 0.93214(18) 0.750000 0.0353(6) Uani 1 2 d S T P . .
C9 C 0.18837(10) -0.1484(2) 0.2712(2) 0.0450(6) Uani 1 1 d . . . . .
C8 C 0.19875(9) -0.0481(2) 0.28617(19) 0.0413(5) Uani 1 1 d . . . . .
C7 C 0.27663(10) 0.0725(2) 0.5517(2) 0.0446(6) Uani 1 1 d . . . . .
H7 H 0.269740 0.107812 0.605127 0.054 Uiso 1 1 calc R U . . .
C6 C 0.23371(10) 0.0412(2) 0.4636(2) 0.0478(6) Uani 1 1 d . . . . .
H6 H 0.198330 0.057166 0.457794 0.057 Uiso 1 1 calc R U . . .
C5 C 0.24289(9) -0.01365(18) 0.38400(19) 0.0384(5) Uani 1 1 d . . . . .
C4 C 0.29618(9) -0.03704(19) 0.39509(19) 0.0419(6) Uani 1 1 d . . . . .
H4 H 0.303074 -0.075312 0.343738 0.050 Uiso 1 1 calc R U . . .
C10 C 0.21233(12) -0.2182(2) 0.3529(2) 0.0572(7) Uani 1 1 d . . . . .
H10 H 0.234585 -0.196571 0.419486 0.069 Uiso 1 1 calc R U . . .
C11 C 0.20360(15) -0.3147(2) 0.3363(3) 0.0689(9) Uani 1 1 d . . . . .
H11 H 0.219230 -0.358186 0.391628 0.083 Uiso 1 1 calc R U . . .
C12 C 0.17097(16) -0.3499(3) 0.2357(3) 0.0760(10) Uani 1 1 d . . . . .
H12 H 0.166399 -0.416626 0.224386 0.091 Uiso 1 1 calc R U . . .
C13 C 0.14655(14) -0.2882(3) 0.1565(3) 0.0714(10) Uani 1 1 d . . . . .
H13 H 0.125073 -0.312762 0.090754 0.086 Uiso 1 1 calc R U . . .
C14 C 0.15277(12) -0.1842(2) 0.1707(2) 0.0548(7) Uani 1 1 d . . . . .
C15 C 0.12551(13) -0.1186(3) 0.0933(2) 0.0618(8) Uani 1 1 d . . . . .
H15 H 0.101667 -0.142002 0.029027 0.074 Uiso 1 1 calc R U . . .
C16 C 0.13223(11) -0.0189(3) 0.1074(2) 0.0562(7) Uani 1 1 d . . . . .
C17 C 0.10378(15) 0.0489(3) 0.0280(3) 0.0812(11) Uani 1 1 d . . . . .
H17 H 0.078335 0.026185 -0.034872 0.097 Uiso 1 1 calc R U . . .
C18 C 0.11269(18) 0.1448(3) 0.0413(3) 0.0896(13) Uani 1 1 d . . . . .
H18 H 0.093436 0.187562 -0.012239 0.108 Uiso 1 1 calc R U . . .
C19 C 0.15094(16) 0.1817(3) 0.1357(3) 0.0802(11) Uani 1 1 d . . . . .
H19 H 0.156681 0.248456 0.143840 0.096 Uiso 1 1 calc R U . . .
C20 C 0.17952(13) 0.1203(2) 0.2149(3) 0.0603(8) Uani 1 1 d . . . . .
H20 H 0.204962 0.145650 0.276256 0.072 Uiso 1 1 calc R U . . .
C21 C 0.17111(10) 0.0184(2) 0.2053(2) 0.0465(6) Uani 1 1 d . . . . .
C22 C 0.54453(12) 0.29524(18) 0.7572(2) 0.0474(6) Uani 1 1 d . U . . .
H22 H 0.576117 0.261472 0.762602 0.057 Uiso 1 1 calc R U . . .
C23 C 0.54599(15) 0.3955(2) 0.7570(3) 0.0624(8) Uani 1 1 d . U . . .
H23 H 0.577955 0.427549 0.761479 0.075 Uiso 1 1 calc R U . . .
C24 C 0.500000 0.4488(3) 0.750000 0.0599(10) Uani 1 2 d S TU P . .
C25 C 0.51754(19) 0.5546(4) 0.7475(4) 0.0365(10) Uani 0.5 1 d . U P . .
C26 C 0.4808(2) 0.6206(4) 0.7476(4) 0.0383(10) Uani 0.5 1 d . U P . .
H1 H 0.4487(14) 0.587(2) 0.756(2) 0.053(9) Uiso 1 1 d . . . . .
C27 C 0.500000 0.7269(3) 0.750000 0.0676(11) Uani 1 2 d S TU P . .
C28 C 0.54626(17) 0.7800(2) 0.7644(3) 0.0692(8) Uani 1 1 d . U . . .
H28 H 0.578945 0.747969 0.774902 0.083 Uiso 1 1 calc R U . . .
C29 C 0.54486(13) 0.88055(19) 0.7634(2) 0.0530(7) Uani 1 1 d . U . . .
H29 H 0.576985 0.913999 0.772547 0.064 Uiso 1 1 calc R U . . .
C30 C 0.51042(12) 0.1334(2) 0.5283(2) 0.0553(7) Uani 1 1 d . . . . .
H30A H 0.532667 0.119872 0.485885 0.083 Uiso 1 1 calc R U . . .
H30B H 0.509819 0.202327 0.539843 0.083 Uiso 1 1 calc R U . . .
H30C H 0.474152 0.110801 0.491841 0.083 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'
Ni Ni 0.3393 1.1124 '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 O1 177.42(8) . 2_656 ?
O1 Ni1 O3 90.44(7) . . ?
O1 Ni1 O3 89.50(6) 2_656 . ?
O1 Ni1 O3 89.50(7) . 2_656 ?
O1 Ni1 O3 90.44(7) 2_656 2_656 ?
O3 Ni1 O3 177.37(9) . 2_656 ?
O1 Ni1 N1 91.29(4) . . ?
O1 Ni1 N1 91.29(4) 2_656 . ?
O3 Ni1 N1 91.31(4) . . ?
O3 Ni1 N1 91.31(4) 2_656 . ?
O1 Ni1 N2 88.71(4) . 1_545 ?
O1 Ni1 N2 88.71(4) 2_656 1_545 ?
O3 Ni1 N2 88.69(4) . 1_545 ?
O3 Ni1 N2 88.69(4) 2_656 1_545 ?
N1 Ni1 N2 180.0 . 1_545 ?
O2 C1 O1 125.4(2) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 C2 116.0(2) . . ?
C22 N1 C22 116.5(3) . 2_656 ?
C22 N1 Ni1 121.75(15) . . ?
C22 N1 Ni1 121.75(15) 2_656 . ?
C1 O1 Ni1 130.89(15) . . ?
C30 O3 Ni1 125.95(16) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C2 C7 118.9(2) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 121.5(2) . . ?
C29 N2 C29 115.7(3) 2_656 . ?
C29 N2 Ni1 122.17(17) 2_656 1_565 ?
C29 N2 Ni1 122.16(17) . 1_565 ?
C8 C9 C10 122.4(2) . . ?
C8 C9 C14 120.1(3) . . ?
C10 C9 C14 117.5(3) . . ?
C9 C8 C21 120.1(2) . . ?
C9 C8 C5 119.2(2) . . ?
C21 C8 C5 120.4(2) . . ?
C6 C7 C2 120.2(2) . . ?
C5 C6 C7 121.0(2) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C8 123.8(2) . . ?
C4 C5 C8 117.9(2) . . ?
C3 C4 C5 120.9(2) . . ?
C11 C10 C9 121.9(3) . . ?
C10 C11 C12 120.5(3) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C14 121.5(3) . . ?
C15 C14 C9 119.0(3) . . ?
C15 C14 C13 122.9(3) . . ?
C9 C14 C13 118.1(3) . . ?
C14 C15 C16 122.4(3) . . ?
C15 C16 C17 122.5(3) . . ?
C15 C16 C21 119.3(3) . . ?
C17 C16 C21 118.2(3) . . ?
C18 C17 C16 121.6(3) . . ?
C17 C18 C19 120.7(3) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C21 121.0(3) . . ?
C8 C21 C20 123.2(2) . . ?
C8 C21 C16 118.8(3) . . ?
C20 C21 C16 118.1(3) . . ?
N1 C22 C23 123.4(3) . . ?
C22 C23 C24 120.3(3) . . ?
C23 C24 C23 116.2(3) 2_656 . ?
C23 C24 C25 104.1(2) 2_656 2_656 ?
C23 C24 C25 139.6(3) . 2_656 ?
C23 C24 C25 139.7(3) 2_656 . ?
C23 C24 C25 104.1(2) . . ?
C25 C24 C25 36.0(4) 2_656 . ?
C26 C25 C25 91.1(4) 2_656 2_656 ?
C26 C25 C26 48.2(5) 2_656 . ?
C25 C25 C26 43.4(3) 2_656 . ?
C26 C25 C24 162.7(5) 2_656 . ?
C25 C25 C24 72.01(18) 2_656 . ?
C26 C25 C24 115.3(4) . . ?
C25 C26 C26 88.4(4) 2_656 2_656 ?
C25 C26 C25 45.5(5) 2_656 . ?
C26 C26 C25 43.4(3) 2_656 . ?
C25 C26 C27 159.4(6) 2_656 . ?
C26 C26 C27 71.33(19) 2_656 . ?
C25 C26 C27 114.6(4) . . ?
C28 C27 C28 115.7(4) 2_656 . ?
C28 C27 C26 140.7(3) 2_656 2_656 ?
C28 C27 C26 103.5(2) . 2_656 ?
C28 C27 C26 103.5(2) 2_656 . ?
C28 C27 C26 140.7(3) . . ?
C26 C27 C26 37.3(4) 2_656 . ?
C27 C28 C29 120.7(3) . . ?
N2 C29 C28 123.6(3) . . ?
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 2.0417(15) . ?
Ni1 O1 2.0417(15) 2_656 ?
Ni1 O3 2.0788(17) . ?
Ni1 O3 2.0789(17) 2_656 ?
Ni1 N1 2.133(2) . ?
Ni1 N2 2.152(2) 1_545 ?
C1 O2 1.254(3) . ?
C1 O1 1.268(3) . ?
C1 C2 1.507(3) . ?
N1 C22 1.338(3) . ?
N1 C22 1.338(3) 2_656 ?
O3 C30 1.417(3) . ?
C3 C4 1.384(3) . ?
C3 C2 1.386(3) . ?
C2 C7 1.392(3) . ?
N2 C29 1.332(3) 2_656 ?
N2 C29 1.332(3) . ?
C9 C8 1.406(4) . ?
C9 C10 1.427(4) . ?
C9 C14 1.436(4) . ?
C8 C21 1.411(4) . ?
C8 C5 1.496(3) . ?
C7 C6 1.390(3) . ?
C6 C5 1.390(3) . ?
C5 C4 1.391(3) . ?
C10 C11 1.351(4) . ?
C11 C12 1.410(5) . ?
C12 C13 1.337(5) . ?
C13 C14 1.443(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.386(5) . ?
C16 C17 1.418(5) . ?
C16 C21 1.450(4) . ?
C17 C18 1.341(6) . ?
C18 C19 1.410(6) . ?
C19 C20 1.361(5) . ?
C20 C21 1.417(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.529(6) 2_656 ?
C24 C25 1.529(6) . ?
C25 C26 0.910(6) 2_656 ?
C25 C25 0.944(9) 2_656 ?
C25 C26 1.324(6) . ?
C26 C26 0.987(10) 2_656 ?
C26 C27 1.541(6) . ?
C27 C28 1.371(4) 2_656 ?
C27 C28 1.371(4) . ?
C28 C29 1.382(4) . ?
