Preparation, Structure, and Reactions of Trifluoroacetimidoyl Palladium(II) Complexes
Amii, Hideki; Kageyama, Katsuhiko; Kishikawa, Yosuke; Hosokawa, Tsuyoshi; Morioka, Ryo; Katagiri, Toshimasa; Uneyama, Kenji; Organometallics 31 (2012) 1281–; doi:10.1021/om201021b

data_4068031
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Preparation, Structure, and Reactions of Trifluoroacetimidoyl
 Palladium(II) Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1281
_journal_paper_doi               10.1021/om201021b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C46 H39 Cl2 F3 I N O P2 Pd '
_chemical_formula_sum            'C46 H39 Cl2 F3 I N O P2 Pd'
_chemical_formula_weight         1044.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat May 21 17:50:35 2011'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.6181(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6683(3)
_cell_length_b                   22.3160(3)
_cell_length_c                   17.1850(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4309.58(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      150.2
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.010
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9351
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0981
_refine_ls_shift/esd_max         0.0040
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0125
_reflns_number_observed          8591
_reflns_number_total             8591
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            om201021b_si_001.cif
_cod_data_source_block           kage
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4309.6(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C46 H39 Cl2 F3 I N O P2 Pd '
_cod_database_code               4068031