Nickel-ruthenium heterobimetallic complexes of a dinucleating unsymmetrical pincer ligand.
Ngwenya, Vuyelwa; Stevens, Michael A.; Gardiner, Michael G.; Colebatch, Annie L.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11935–11942; doi:10.1039/d5dt01568e

data_7719100
_publ_section_title
;
 Nickel-ruthenium heterobimetallic complexes of a dinucleating
 unsymmetrical pincer ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11935
_journal_page_last               11942
_journal_paper_doi               10.1039/d5dt01568e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C23 H31 Cl N4 Ni P, Cl'
_chemical_formula_sum            'C23 H31 Cl2 N4 Ni P'
_chemical_formula_weight         524.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.576(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2527(4)
_cell_length_b                   7.05760(10)
_cell_length_c                   15.4960(2)
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.0610
_cell_measurement_theta_min      5.3090
_cell_volume                     2723.27(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -1.00  26.00   0.50   15.00    --  -46.20  23.00 102.00   54
  2  \w   -121.00 -33.00   0.50   15.00    --  -46.20 -23.00 -62.00  176
  3  \w     12.00  40.00   0.50   15.00    --   46.20 -23.00 -62.00   56
  4  \w     53.00  78.00   0.50   15.00    --   46.20  23.00 102.00   50
  5  \w     93.00 165.00   0.50   60.00    --  106.49  23.00 102.00  144
  6  \w    -22.00   9.00   0.50   15.00    --  -46.20  38.00 -90.00   62
  7  \w     -5.00  20.00   0.50   15.00    --  -46.20  38.00 120.00   50
  8  \w    -85.00 -41.00   0.50   15.00    --  -46.20 -38.00-150.00   88
  9  \w     -6.00  30.00   0.50   15.00    --  -46.20  19.00-120.00   72
 10  \w     33.00  65.00   0.50   15.00    --   46.20-125.00-150.00   64
 11  \w     31.00  57.00   0.50   60.00    --  106.49 -30.00 120.00   52
 12  \w     36.00  63.00   0.50   60.00    --  106.49 -45.00-180.00   54
 13  \w     35.00  73.00   0.50   60.00    --  106.49 -45.00 -60.00   76
 14  \w     39.00  73.00   0.50   60.00    --  106.49 -45.00 -30.00   68
 15  \w     79.00 106.00   0.50   60.00    --  106.49 -95.00-150.00   54
 16  \w     31.00  57.00   0.50   60.00    --  106.49 -30.00-180.00   52
 17  \w     35.00  64.00   0.50   60.00    --  106.49 -45.00-150.00   58
 18  \w     33.00  58.00   0.50   60.00    --  106.49 -95.00-150.00   50
 19  \w     37.00  68.00   0.50   60.00    --  106.49 -95.00 120.00   62
 20  \w     32.00  57.00   0.50   60.00    --  106.49 -30.00 -90.00   50
 21  \w     74.00 103.00   0.50   60.00    --  106.49 -95.00 120.00   58
 22  \w     34.00  63.00   0.50   60.00    --  106.49 -45.00 -90.00   58
 23  \w     39.00  70.00   0.50   60.00    --  106.49 -45.00   0.00   62
 24  \w     40.00  73.00   0.50   60.00    --  106.49 -45.00 120.00   66
 25  \w     36.00  61.00   0.50   60.00    --  106.49 -45.00  90.00   50
 26  \w     56.00  91.00   0.50   60.00    --  106.49 -61.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13903
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.060
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         3.550
_exptl_absorpt_coefficient_mu    3.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0636P)^2^+1.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4138
_reflns_number_total             4861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01568e2.cif
_cod_data_source_block           ni1
_cod_depositor_comments
'Adding full bibliography for 7719100--7719106.cif.'
_cod_database_code               7719100
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.504
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl04(0.7) Cl2(0.3)
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C13(H13), C11(H11), C12(H12), C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              20351
_shelx_hkl_checksum              11534
_shelx_fab_checksum              17560
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;