Multifaceted role of silver salts as ligand scavengers and different behavior of nickel and palladium complexes: beyond halide abstraction.
Pérez-Ortega, Ignacio; Albéniz, Ana C; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1425–1432; doi:10.1039/d2dt03948f

data_7712050
_publ_section_title
;
 Multifaceted role of silver salts as ligand scavengers and different
 behavior of nickel and palladium complexes: beyond halide abstraction.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1425
_journal_page_last               1432
_journal_paper_doi               10.1039/d2dt03948f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C50 H2 F6 Ni2 O2 P2'
_chemical_formula_sum            'C50 H2 F6 Ni2 O2 P2'
_chemical_formula_weight         927.88
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-18 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                81.840(5)
_cell_angle_beta                 86.385(5)
_cell_angle_gamma                63.640(9)
_cell_formula_units_Z            2
_cell_length_a                   13.0312(10)
_cell_length_b                   13.1540(13)
_cell_length_c                   14.7181(6)
_cell_measurement_reflns_used    4124
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.9240
_cell_measurement_theta_min      3.5860
_cell_volume                     2237.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.828
_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    -69.00  11.00   1.00   67.95    --  -10.64 -71.00 143.00   80
  2  \w    -41.00  63.00   1.00   67.95    --  -10.64  71.00 -85.00  104
  3  \w    -84.00  16.00   1.00   67.95    --  -10.64 -57.00   0.00  100
  4  \w     47.00  90.00   1.00   67.95    --   12.20 178.00 -90.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0434514000
_diffrn_orient_matrix_UB_12      -0.0093101000
_diffrn_orient_matrix_UB_13      -0.0337874000
_diffrn_orient_matrix_UB_21      -0.0164852000
_diffrn_orient_matrix_UB_22      -0.0373593000
_diffrn_orient_matrix_UB_23      -0.0187106000
_diffrn_orient_matrix_UB_31      -0.0391211000
_diffrn_orient_matrix_UB_32      0.0468942000
_diffrn_orient_matrix_UB_33      -0.0296407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19757
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.666
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+1.3127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5505
_reflns_number_total             10477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03948f2.cif
_cod_data_source_block           npc
_cod_depositor_comments
'Adding full bibliography for 7712049--7712051.cif.'
_cod_database_code               7712050
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C42 H34 P2 B F7 Ni'
_chemical_oxdiff_usercomment     YELLOW
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.794
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              72744
_shelx_hkl_checksum              41768
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.835