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_7712049
_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         'C43 H36 F3 Ni O P2, B F4'
_chemical_formula_sum            'C43 H36 B F7 Ni O P2'
_chemical_formula_weight         833.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-20
_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                90
_cell_angle_beta                 95.104(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9997(11)
_cell_length_b                   16.0731(9)
_cell_length_c                   17.9157(8)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.4480
_cell_measurement_theta_min      3.7320
_cell_volume                     4302.2(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.830
_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    -72.00  97.00   1.00   94.56    --   12.36   0.00 -30.00  169
;
_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      -0.0205235000
_diffrn_orient_matrix_UB_12      0.0294845000
_diffrn_orient_matrix_UB_13      -0.0255480000
_diffrn_orient_matrix_UB_21      0.0426564000
_diffrn_orient_matrix_UB_22      0.0164399000
_diffrn_orient_matrix_UB_23      -0.0060116000
_diffrn_orient_matrix_UB_31      0.0033327000
_diffrn_orient_matrix_UB_32      -0.0284395000
_diffrn_orient_matrix_UB_33      -0.0298639000
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19444
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.531
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0833
_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^)+(0.0704P)^2^+5.5061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4557
_reflns_number_total             9976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03948f2.cif
_cod_data_source_block           ni2
_cod_depositor_comments
'Adding full bibliography for 7712049--7712051.cif.'
_cod_database_code               7712049
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     'yellow block'
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ni1-H1a \\sim Ni1-H1b
 with sigma of 0.02
3. Others
 Fixed Sof: F2(0.5) F6(0.5) F3(0.5) F5(0.5) F4(0.5) F1(0.5) F12(0.5) F9(0.5)
 F11(0.5) F8(0.5) F10(0.5) F7(0.5)
4.a Free rotating group:
 O1(H1a,H1b)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C25(H25), C19(H19), C6(H6), C21(H21), C12(H12), C18(H18),
 C9(H9), C16(H16), C3(H3), C5(H5), C33(H33), C11(H11), C4(H4), C23(H23),
 C22(H22), C17(H17), C39(H39), C27(H27), C10(H10), C24(H24), C43(H43), C34(H34),
  C31(H31), C28(H28), C35(H35), C41(H41), C29(H29), C30(H30), C40(H40),
 C42(H42), C37(H37), C36(H36)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              28819
_shelx_hkl_checksum              28921
_shelx_fab_checksum              81646
_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 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.712