Experimental and computational study of a reductive elimination mechanism in a methyl???Pd(ii)???CNC carbene complex
Nielsen, David J.; Magill, Alison M.; Yates, Brian F.; Cavell, Kingsley J.; Skelton, Brian W.; White, Allan H.; Chemical Communications  (2002) 2500–; doi:10.1039/b207020k

data_7114259
_publ_section_title
;
 Experimental and computational study of a reductive elimination mechanism
 in a methyl???Pd(ii)???CNC carbene complex
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2500
_journal_paper_doi               10.1039/b207020k
_journal_year                    2002
_chemical_formula_sum            'C14 H16 B F4 N5 Pd'
_chemical_formula_weight         447.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             02-01-04
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.141(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.5226(6)
_cell_length_b                   20.093(2)
_cell_length_c                   11.0576(9)
_cell_measurement_reflns_used    7536
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.0
_cell_volume                     1620.7(2)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28189
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.925
_refine_diff_density_min         -.863
_refine_ls_goodness_of_fit_all   1.225
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .08
_refine_ls_wR_factor_ref         .076
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         10.026
_reflns_Friedel_coverage         0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_gt                3781
_reflns_number_total             4309
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b207020k.txt
_cod_data_source_block           dn37
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C14 H16 B1 F4 N5 Pd1'
_cod_database_code               7114259