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_7248975
_publ_section_title
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 Crystal engineering and sorption studies on CN- and dipyridyl-bridged 2D
 coordination polymers
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_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_moiety         'C7.99 H8 N2.99 Ni O, H2 O'
_chemical_formula_sum            'C8 H10 N3 Ni O2'
_chemical_formula_weight         238.90
_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
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2024-06-20 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
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_cell_angle_alpha                64.48(3)
_cell_angle_beta                 74.18(3)
_cell_angle_gamma                78.74(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3253(13)
_cell_length_b                   9.2032(18)
_cell_length_c                   10.202(2)
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.666
_cell_measurement_theta_min      2.264
_cell_volume                     513.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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 1.000
_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  0.0802
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            30727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       prism
_exptl_crystal_F_000             246
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, ethanol'
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0350P)^2^+0.5151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1845
_reflns_number_total             2563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00459k2.cif
_cod_data_source_block           nibpecn4_cmpd1
_cod_depositor_comments
'Adding full bibliography for 7248975--7248976.cif.'
_cod_database_code               7248975
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_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.
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_shelx_res_checksum              72025
_shelx_hkl_checksum              69124