Synthesis, Structures, and Norbornene Polymerization Behavior of Palladium Complexes Bearing Tridentateo-Aryloxide-N-heterocyclic Carbene Ligands
Yang, Dandan; Tang, Yungang; Song, Haibin; Wang, Baiquan; Organometallics 35 (2016) 1392–; doi:10.1021/acs.organomet.5b01006

data_4086395
_publ_section_title
;
 Synthesis, Structures, and Norbornene Polymerization Behavior of
 Palladium Complexes Bearing Tridentateo-Aryloxide-N-heterocyclic Carbene
 Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1392
_journal_paper_doi               10.1021/acs.organomet.5b01006
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C19.5 H20.5 Cl2.5 N3 O Pd'
_chemical_formula_weight         507.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.799(5)
_cell_angle_beta                 83.368(6)
_cell_angle_gamma                83.069(6)
_cell_formula_units_Z            12
_cell_length_a                   14.918(2)
_cell_length_b                   20.541(3)
_cell_length_c                   21.377(3)
_cell_measurement_reflns_used    22836
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     6304.6(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65882
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.8483
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         22249
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+14.0630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                20322
_reflns_number_total             22249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b01006_si_002.cif
_cod_data_source_block           m111012b
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086395--4086398.cif.
;
_cod_original_cell_volume        6304.6(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.50 H20.50 Cl2.50 N3 O Pd'
_cod_database_code               4086395
_platon_squeeze_void_probe_radius 1.20