Ni<sup>II</sup>, Pd<sup>II</sup> and Pt<sup>II</sup> pincer complexes of 2-(diphenylphosphanyl)-<i>N</i>-(2-(diphenyl-phosphanyl)benzyl)benzamide: synthesis, reactivity and catalytic studies.
Dwivedi, Khilesh C.; Sabharwal, Gazal; Kote, Basvaraj S.; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18321–18329; doi:10.1039/d4dt02611j

data_7717242
_publ_section_title
;
 Ni<sup>II</sup>, Pd<sup>II</sup> and Pt<sup>II</sup> pincer complexes of
 2-(diphenylphosphanyl)-<i>N</i>-(2-(diphenyl-phosphanyl)benzyl)benzamide:
 synthesis, reactivity and catalytic studies.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18321
_journal_page_last               18329
_journal_paper_doi               10.1039/d4dt02611j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H30 Cl N O P2 Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H34 Cl5 N O P2 Pt'
_chemical_formula_weight         978.96
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.265(3)
_cell_angle_beta                 76.671(4)
_cell_angle_gamma                60.608(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6563(14)
_cell_length_b                   12.8000(14)
_cell_length_c                   13.8746(14)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.14
_cell_volume                     1890.3(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.231
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.184
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.245
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+3.8004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6498
_reflns_number_total             6633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02611j2.cif
_cod_data_source_block           Complex_7
_cod_depositor_comments
'Adding full bibliography for 7717241--7717247.cif.'
_cod_database_code               7717242
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H39C(0.4) H39D(0.4) H39A(0.6) H39B(0.6) Cl1(0.4) Cl2(0.6)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C39(H39C,H39D), C39(H39A,H39B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C13(H13), C6(H6), C9(H9), C5(H5), C24(H24), C22(H22), C32(H32),
 C12(H12), C15(H15), C19(H19), C3(H3), C4(H4), C30(H30), C34(H34), C28(H28),
 C11(H11), C23(H23), C10(H10), C16(H16), C18(H18), C31(H31), C17(H17), C38(H38),
  C35(H35), C29(H29), C36(H36), C37(H37)
;
_shelx_res_checksum              93639
_shelx_hkl_checksum              26608
_olex2_submission_special_instructions 'No special instructions were received'