Antimony centre in three different roles: does donor strength or acceptor ability determine the bonding pattern?
Chlebík, Richard; Fekete, Csilla; Jambor, Roman; Růžička, Aleš; Benkő, Zoltán; Dostál, Libor; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17721–17726; doi:10.1039/d4dt02787f

data_7717194
_publ_section_title
;
 Antimony centre in three different roles: does donor strength or acceptor
 ability determine the bonding pattern?
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17721
_journal_page_last               17726
_journal_paper_doi               10.1039/d4dt02787f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H32 Cl3 N6 Pd Sb'
_chemical_formula_sum            'C22 H32 Cl3 N6 Pd Sb'
_chemical_formula_weight         715.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.5-0'
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5889(4)
_cell_length_b                   15.5986(6)
_cell_length_c                   17.8828(7)
_cell_measurement_reflns_used    25542
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     2674.79(18)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25493
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 2683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_coef       0.0051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0217
_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^)+2.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0425
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                6342
_reflns_number_total             6560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02787f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7717193--7717199.cif.'
_cod_database_code               7717194
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.409
_shelx_estimated_absorpt_t_max   0.801
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.756
;
_shelx_res_checksum              30439
_shelx_hkl_checksum              95774