Cationic Palladium(II) Complexes of Phosphine‒Sulfonamide Ligands: Synthesis, Characterization, and Catalytic Ethylene Oligomerization
Zhang, Yanlu; Cao, Yanchun; Leng, Xuebing; Chen, Changle; Huang, Zheng; Organometallics 33 (2014) 3738–; doi:10.1021/om5004094

data_4084024
_publ_section_title
;
 Cationic Palladium(II) Complexes of Phosphine--Sulfonamide Ligands:
 Synthesis, Characterization, and Catalytic Ethylene Oligomerization
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3738
_journal_paper_doi               10.1021/om5004094
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C39 H50 Cl2 F6 N2 O2 P Pd S Sb'
_chemical_formula_weight         1054.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.435(2)
_cell_angle_beta                 111.3100(10)
_cell_angle_gamma                99.4910(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0283(11)
_cell_length_b                   12.8701(12)
_cell_length_c                   16.2643(15)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.71
_cell_measurement_theta_min      2.43
_cell_volume                     2207.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22259
_diffrn_reflns_theta_full        30.71
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7833
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.503
_refine_diff_density_min         -2.090
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         13481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+2.4556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                11597
_reflns_number_total             13481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5004094_si_003.cif
_cod_data_source_block           mo_dm12708_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084024.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084024