Crystal engineering and sorption studies on CN- and dipyridyl-bridged 2D coordination polymers
Nguepmeni Eloundou, Valoise Brenda; Kenfack Tsobnang, Patrice; Kamgaing, Theophile; Gogoi, Chiranjib; Lopez-Salas, Nieves; Bourne, Susan A.; CrystEngComm 26 (2024) 4195–4204; doi:10.1039/D4CE00459K

data_7248976
_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       '\w 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 \l/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/[\s^2^(Fo^2^)+(0.0345P)^2^+0.8845P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              82715
_shelx_hkl_checksum              51696