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#$Date: 2024-09-06 03:17:25 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248976.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_7248976
loop_
_publ_author_name
'Nguepmeni Eloundou, Valoise Brenda'
'Kenfack Tsobnang, Patrice'
'Kamgaing, Theophile'
'Gogoi, Chiranjib'
'Lopez-Salas, Nieves'
'Bourne, Susan A.'
_publ_section_title
;
 Crystal engineering and sorption studies on CN- and dipyridyl-bridged 2D
 coordination polymers
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4195
_journal_page_last               4204
_journal_paper_doi               10.1039/D4CE00459K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C18 H16 Cu N6 Ni O3'
_chemical_formula_weight         486.62
_chemical_name_systematic        'C16 H16 Cu N6 Ni O2, C2 O'
_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
;
2024-06-20 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                114.847(3)
_cell_angle_beta                 96.831(3)
_cell_angle_gamma                95.811(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9234(5)
_cell_length_b                   9.5597(8)
_cell_length_c                   10.2625(8)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     516.16(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Mercury 2022.3.0 (Macrae, 2020)'
_computing_publication_material  'PublCIF(Westrip, 2010)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38726
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             247
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0327
_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)+(0.0345P)²+0.8845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2092
_reflns_number_total             2565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00459k2.cif
_cod_data_source_block           cubpecn4_cmpd2
_cod_depositor_comments
'Adding full bibliography for 7248975--7248976.cif.'
_cod_database_code               7248976
_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.
;
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
Cu1 Cu 0.500000 0.000000 0.500000 0.01286(12) Uani 1 2 d S . P . .
Ni1 Ni 1.000000 0.500000 0.500000 0.01380(12) Uani 1 2 d S . P . .
N3 N 0.4038(3) 0.1789(2) 0.6707(2) 0.0130(4) Uani 1 1 d . . . . .
O1 O 0.2483(4) 0.0192(3) 0.3588(3) 0.0313(5) Uani 1 1 d D . . . .
N2 N 0.7794(4) 0.1881(3) 0.4743(3) 0.0209(5) Uani 1 1 d . . . . .
C4 C 0.3065(4) 0.4355(3) 0.7812(3) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.2348(4) 0.4093(3) 0.8938(3) 0.0143(5) Uani 1 1 d . . . . .
C6 C 0.2564(4) 0.2658(3) 0.8940(3) 0.0164(5) Uani 1 1 d . . . . .
H6 H 0.213981 0.244293 0.970972 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3399(4) 0.1545(3) 0.7818(3) 0.0158(5) Uani 1 1 d . . . . .
N1 N 1.2829(5) 0.3281(3) 0.2755(3) 0.0348(6) Uani 1 1 d . . . . .
C3 C 0.3895(4) 0.3189(3) 0.6723(3) 0.0138(5) Uani 1 1 d . . . . .
C1 C 1.1766(5) 0.3960(3) 0.3607(3) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.8608(4) 0.3071(3) 0.4829(3) 0.0169(5) Uani 1 1 d . . . . .
C8 C 0.1302(4) 0.5275(3) 1.0106(3) 0.0167(5) Uani 1 1 d . . . . .
H8A H 0.156634 0.629396 1.006463 0.020 Uiso 1 1 calc R U . . .
H8B H 0.205851 0.542236 1.107902 0.020 Uiso 1 1 calc R U . . .
C10 C 0.675(3) -0.0367(12) 0.9175(10) 0.078(4) Uani 0.5 1 d . . P . .
C9 C 0.466(2) -0.0921(10) 0.9112(9) 0.060(3) Uani 0.5 1 d . . P A .
O2 O 0.858(2) 0.1018(15) 1.0402(14) 0.056(3) Uani 0.25 1 d . . P A 2
O3 O 0.907(2) 0.0033(10) 0.9581(10) 0.039(3) Uani 0.25 1 d . . P A 1
H4 H 0.306(6) 0.527(4) 0.779(4) 0.027(9) Uiso 1 1 d . . . B -1
H3 H 0.436(5) 0.337(4) 0.594(3) 0.018(8) Uiso 1 1 d . . . C -1
H5 H 0.352(6) 0.053(4) 0.780(3) 0.025(8) Uiso 1 1 d . . . . .
H1A H 0.118(6) 0.067(5) 0.403(5) 0.067(14) Uiso 1 1 d D . . . .
H1B H 0.20(3) 0.02(3) 0.271(11) 0.8(2) Uiso 1 1 d D . . . .
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'
Cu Cu 0.3201 1.2651 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 2_656 ?
O1 Cu1 N3 89.83(9) . . ?
O1 Cu1 N3 90.17(9) 2_656 . ?
O1 Cu1 N3 90.17(9) . 2_656 ?
O1 Cu1 N3 89.83(9) 2_656 2_656 ?
N3 Cu1 N3 180.0 . 2_656 ?
O1 Cu1 N2 91.84(9) . . ?
O1 Cu1 N2 88.16(9) 2_656 . ?
N3 Cu1 N2 90.10(8) . . ?
N3 Cu1 N2 89.90(8) 2_656 . ?
O1 Cu1 N2 88.16(9) . 2_656 ?
O1 Cu1 N2 91.84(9) 2_656 2_656 ?
N3 Cu1 N2 89.90(8) . 2_656 ?
N3 Cu1 N2 90.10(8) 2_656 2_656 ?
N2 Cu1 N2 180.00(8) . 2_656 ?
C1 Ni1 C1 180.0 2_766 . ?
C1 Ni1 C2 90.57(11) 2_766 . ?
C1 Ni1 C2 89.43(11) . . ?
C1 Ni1 C2 89.43(11) 2_766 2_766 ?
C1 Ni1 C2 90.57(11) . 2_766 ?
C2 Ni1 C2 180.0 . 2_766 ?
C3 N3 C5 117.7(2) . . ?
C3 N3 Cu1 122.39(16) . . ?
C5 N3 Cu1 119.79(17) . . ?
Cu1 O1 H1A 115(3) . . ?
Cu1 O1 H1B 149(6) . . ?
H1A O1 H1B 95(4) . . ?
C2 N2 Cu1 157.6(2) . . ?
C7 C4 C3 119.8(2) . . ?
C7 C4 H4 121(2) . . ?
C3 C4 H4 119(2) . . ?
C4 C7 C6 117.3(2) . . ?
C4 C7 C8 122.4(2) . . ?
C6 C7 C8 120.2(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N3 C5 C6 122.6(2) . . ?
N3 C5 H5 117.1(19) . . ?
C6 C5 H5 120.3(19) . . ?
N3 C3 C4 122.6(2) . . ?
N3 C3 H3 117.9(19) . . ?
C4 C3 H3 119.5(19) . . ?
N1 C1 Ni1 177.9(2) . . ?
N2 C2 Ni1 178.4(2) . . ?
C7 C8 C8 110.6(2) . 2_567 ?
C7 C8 H8A 109.5 . . ?
C8 C8 H8A 109.5 2_567 . ?
C7 C8 H8B 109.5 . . ?
C8 C8 H8B 109.5 2_567 . ?
H8A C8 H8B 108.1 . . ?
C9 C10 O3 160.6(9) . . ?
C9 C10 O2 133.4(9) . . ?
C9 C10 C9 65.7(8) . 2_657 ?
O3 C10 C9 107.8(9) . 2_657 ?
C10 C9 C9 76.2(9) . 2_657 ?
C10 C9 C10 114.3(8) . 2_657 ?
C9 C9 C10 38.0(6) 2_657 2_657 ?
O3 O3 C10 145.3(11) 2_757 . ?
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
Cu1 O1 2.030(2) . ?
Cu1 O1 2.030(2) 2_656 ?
Cu1 N3 2.058(2) . ?
Cu1 N3 2.058(2) 2_656 ?
Cu1 N2 2.438(2) . ?
Cu1 N2 2.438(2) 2_656 ?
Ni1 C1 1.870(3) 2_766 ?
Ni1 C1 1.870(3) . ?
Ni1 C2 1.870(3) . ?
Ni1 C2 1.870(3) 2_766 ?
N3 C3 1.343(3) . ?
N3 C5 1.344(3) . ?
O1 H1A 0.993(17) . ?
O1 H1B 0.90(2) . ?
N2 C2 1.153(3) . ?
C4 C7 1.385(3) . ?
C4 C3 1.388(3) . ?
C4 H4 0.88(3) . ?
C7 C6 1.391(4) . ?
C7 C8 1.510(3) . ?
C6 C5 1.384(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.97(3) . ?
N1 C1 1.149(4) . ?
C3 H3 0.95(3) . ?
C8 C8 1.537(5) 2_567 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C9 1.277(18) . ?
C10 O3 1.356(19) . ?
C10 O2 1.580(19) . ?
C10 C9 2.012(13) 2_657 ?
C9 C9 1.889(17) 2_657 ?
O3 O3 1.33(2) 2_757 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 N2 0.97(3) 2.61(3) 3.160(3) 116(2) 2_656 yes
O1 H1A N2 0.993(17) 2.453(19) 3.436(3) 170(4) 1_455 yes
O1 H1B O3^a 0.90(2) 2.28(2) 3.183(10) 174(1) 2_656 yes
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C7 C6 1.8(4) . . . . ?
C3 C4 C7 C8 -176.4(2) . . . . ?
C4 C7 C6 C5 -2.0(4) . . . . ?
C8 C7 C6 C5 176.2(2) . . . . ?
C3 N3 C5 C6 1.5(4) . . . . ?
Cu1 N3 C5 C6 -174.9(2) . . . . ?
C7 C6 C5 N3 0.4(4) . . . . ?
C5 N3 C3 C4 -1.7(4) . . . . ?
Cu1 N3 C3 C4 174.50(18) . . . . ?
C7 C4 C3 N3 0.1(4) . . . . ?
C4 C7 C8 C8 107.5(3) . . . 2_567 ?
C6 C7 C8 C8 -70.6(4) . . . 2_567 ?
O3 C10 C9 C9 74(3) . . . 2_657 ?
O2 C10 C9 C9 8.6(13) . . . 2_657 ?
O3 C10 C9 C10 74(3) . . . 2_657 ?
O2 C10 C9 C10 8.6(13) . . . 2_657 ?
C9 C10 C9 C10 0.000(1) 2_657 . . 2_657 ?
C9 C10 O3 O3 2(4) . . . 2_757 ?
C9 C10 O3 O3 70(2) 2_657 . . 2_757 ?
