Nickel and Copper Complexes of a New Multidentate Ligand: Synthesis, Characterization and Magneto-structural investigations
Ali, Wajid; Anwar, Muhammad Usman; Bakhshi, Hamed; Jabbar, Abdul; Rawson, Jeremy Michael; Al-Harrasi, Ahmed; Pilkington, Melanie; Dalton Transactions  (2025) –; doi:10.1039/D5DT02226F

data_7719909
_publ_section_title
;
 Nickel and Copper Complexes of a New Multidentate Ligand: Synthesis,
 Characterization and Magneto-structural investigations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02226F
_journal_year                    2025
_chemical_formula_moiety         'C23 H33 N8 Ni3 O15, 3(N O3), H2 O'
_chemical_formula_sum            'C23 H35 N11 Ni3 O25'
_chemical_formula_weight         1041.75
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2025-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.1340(10)
_cell_angle_beta                 82.2840(10)
_cell_angle_gamma                88.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4044(3)
_cell_length_b                   11.0597(3)
_cell_length_c                   17.9201(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.347
_cell_measurement_theta_min      2.986
_cell_volume                     2041.82(10)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2022.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43742
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.167
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0607
_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^)+(0.1143P)^2^+6.1446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6363
_reflns_number_total             8317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02226f2.cif
_cod_data_source_block           w_617_r1_a
_cod_database_code               7719909
_shelx_shelxl_version_number     2019/1
_diffrn_measurement_ambient_temperature_device_make '296 K'
_shelx_res_checksum              88425
_shelx_hkl_checksum              48126