From Isonitriles to Carbenes: Synthesis of New NAC− and NHC−Palladium(II) Compounds and Their Catalytic Activity
Hashmi, A. Stephen K.; Lothschütz, Christian; Böhling, Constantin; Rominger, Frank; Organometallics 30 (2011) 2411–; doi:10.1021/om200141s

data_4064495
_publ_section_title
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 From Isonitriles to Carbenes: Synthesis of New NAC&#x2212; and
 NHC&#x2212;Palladium(II) Compounds and Their Catalytic Activity
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2411
_journal_paper_doi               10.1021/om200141s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C21 H28 Cl2 N3 P Pd'
_chemical_formula_weight         530.73
_chemical_name_common            'in manuscript 18'
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.509(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.278(3)
_cell_length_b                   12.3004(13)
_cell_length_c                   18.1142(19)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.36
_cell_volume                     4946.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51776
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12327
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0336P)^2^+6.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                9339
_reflns_number_total             12327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200141s_si_002.cif
_cod_data_source_block           clo19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4946.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4064495