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_7719907
_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_sum            'C23 H23 Cl4 Cu3 N7 O8'
_chemical_formula_weight         857.9
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Intrinsic Phasing'
_audit_creation_method
;FinalCif 2024.9-0 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                112.9210(10)
_cell_angle_beta                 92.8340(10)
_cell_angle_gamma                96.6550(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7420(3)
_cell_length_b                   10.4430(3)
_cell_length_c                   10.8179(3)
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5625
_cell_measurement_theta_min      2.9434
_cell_measurement_wavelength     0.71073
_cell_volume                     898.65(5)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 38.00 mm theta=   0.000 deg omega=   0.615 deg chi=  44.500 deg] 
measure for 10.0 seconds; frame angle 2.00 degrees, wavelength=0.71076>
<Omega scan: start=  27.5; len= -62.0; end= -34.5 at [Counterclockwise Eulerian 
angles: dx= 38.00 mm theta=  10.447 deg phi=  33.653 deg chi=  68.984 deg] 
measure for 10.0 seconds; frame angle 2.00 degrees, wavelength=0.71076>
<Omega scan: start= 359.8; len= 104.0; end= 463.8 at [Counterclockwise Eulerian 
angles: dx= 38.00 mm theta=   0.000 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 10.0 seconds; frame angle 2.00 degrees, wavelength=0.71076>
<Omega scan: start=  25.0; len= -82.0; end= -57.0 at [Counterclockwise Eulerian 
angles: dx= 38.00 mm theta=  10.447 deg phi= 257.132 deg chi=  56.146 deg] 
measure for 10.0 seconds; frame angle 2.00 degrees, wavelength=0.71076>
<Omega scan: start= 354.2; len=  44.0; end= 398.2 at [Counterclockwise Eulerian 
angles: dx= 38.00 mm theta=   0.000 deg phi= 180.000 deg chi= -66.500 deg] 
measure for 10.0 seconds; frame angle 2.00 degrees, wavelength=0.71076>
<Omega scan: start= 359.8; len= 104.0; end= 463.8 at [Counterclockwise Eulerian 
angles: dx= 38.00 mm theta=   0.000 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 10.0 seconds; frame angle 2.00 degrees, wavelength=0.71076>
;
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'flat graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25014
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Flack x determined using 2400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_coef       0.054(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.7365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                5719
_reflns_number_total             7255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02226f2.cif
_cod_data_source_block           w_77_r1_revist_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7719907
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.8487
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_measurement_bruker_total_exposure_time 3780.0
_diffrn_reflns_bruker_av_norm_i  1471.147
_diffrn_reflns_bruker_number_gt  18345
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              17942
_shelx_hkl_checksum              75478
_shelx_fab_checksum              2733