Carbene-anchored/pendent-imidazolium species as precursors to di-N-heterocyclic carbene-bridged mixed-metal complexes
Zamora, Matthew T.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin; Dalton Transactions  (2009) 7269–; doi:10.1039/b906884h

data_7002009
_publ_section_title
;
 Carbene-anchored/pendent-imidazolium species as precursors to
 di-N-heterocyclic carbene-bridged mixed-metal complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7269
_journal_paper_doi               10.1039/b906884h
_journal_year                    2009
_chemical_formula_moiety         'C31 H47 I N4 P2 Pd, 1.5(C2 H3 N), 2(I)'
_chemical_formula_sum            'C34 H51.5 I3 N5.5 P2 Pd'
_chemical_formula_weight         1086.35
_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                 96.159(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.060(2)
_cell_length_b                   13.1140(17)
_cell_length_c                   22.022(3)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.32
_cell_volume                     4324.2(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36366
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.5437
_exptl_absorpt_correction_T_min  0.3564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+2.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                8875
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906884h.txt
_cod_data_source_block           13b
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4324.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H51.50 I3 N5.50 P2 Pd'
_cod_database_code               7002009