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_7251258
_publ_section_title
;
 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         'C19 H16 N3 Ni O5, H2 O'
_chemical_formula_sum            'C19 H18 N3 Ni O6'
_chemical_formula_weight         443.05
_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                70.7980(10)
_cell_angle_beta                 79.6920(10)
_cell_angle_gamma                75.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2250(2)
_cell_length_b                   9.5660(2)
_cell_length_c                   11.7477(3)
_cell_measurement_reflns_used    9579
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.90
_cell_volume                     943.73(4)
_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      101.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.897
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.816
_exptl_transmission_factor_min   0.754
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0336
_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^+1.2715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4226
_reflns_number_total             4716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00918a2.cif
_cod_data_source_block           dia-muc-Ni
_cod_database_code               7251258
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Rotating group:
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C6(H6), C3(H3), C8(H8), C5(H5), C15(H15), C2(H2), C11(H11),
 C9(H9), C18(H18), C13(H13), C19(H19), C14(H14)
;
_shelx_res_checksum              39000
_olex2_submission_special_instructions 'No special instructions were received'