Crystal engineering of Nickel(II) coordination networks sustained by aliphatic dicarboxylate linker ligands
Zaworotko, Michael; Singh, Bharti; He, Tao; CrystEngComm  (2025) –; doi:10.1039/D5CE00918A

data_7251259
_publ_section_title
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 Crystal engineering of Nickel(II) coordination networks sustained by
 aliphatic dicarboxylate linker ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00918A
_journal_year                    2025
_chemical_formula_moiety         '	C18 H22 N4 Ni O6'
_chemical_formula_sum            'C18 H22 N4 Ni O6'
_chemical_formula_weight         449.09
_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_date             2024-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-05-09 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.5630(10)
_cell_angle_beta                 94.7000(10)
_cell_angle_gamma                104.5570(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2255(2)
_cell_length_b                   9.0139(3)
_cell_length_c                   11.0579(3)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.86
_cell_volume                     470.40(3)
_computing_cell_refinement       '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  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17332
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.686
_exptl_absorpt_coefficient_mu    1.0577
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0441 before and 0.0393 after correction.
The Ratio of minimum to maximum transmission is 0.9429.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.827
_exptl_transmission_factor_min   0.776
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0192
_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/[\s^2^(Fo^2^)+(0.0064P)^2^+0.4003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1613
_reflns_number_total             1646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00918a2.cif
_cod_data_source_block           sql-adi-Ni
_cod_original_formula_sum        '	C18 H22 N4 Ni O6'
_cod_database_code               7251259
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5(H5), C1(H1), C6(H6)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_shelx_res_checksum              79752
_olex2_submission_special_instructions 'No special instructions were received'