Electronic versus steric control in palladium complexes of carboranyl phosphine-iminophosphorane ligands.
Rodríguez-Rey, José Luis; Esteban-Gómez, David; Platas-Iglesias, Carlos; Sousa-Pedrares, Antonio; Dalton transactions (Cambridge, England : 2003) 48 (2019) 486–503; doi:10.1039/c8dt04006k

data_7048287
_publ_section_title
;
 Electronic versus steric control in palladium complexes of carboranyl
 phosphine-iminophosphorane ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              486
_journal_page_last               503
_journal_paper_doi               10.1039/c8dt04006k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C68 H78 B20 Cl8 N2 P4 Pd2'
_chemical_formula_weight         1759.80
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   20.3717(15)
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_cell_measurement_theta_min      2.37
_cell_volume                     3939.3(5)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.998
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of G\"ottingen, Germany, 1996.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.901
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0395P)^2^+7.1588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6149
_reflns_number_total             7760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04006k2.cif
_cod_data_source_block           Pd3
_cod_depositor_comments
'Adding full bibliography for 7048284--7048289.cif.'
_cod_database_code               7048287
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              4339