Chelating and 'pincer' dicarbene complexes of palladium; synthesis and structural studiesElectronic supplementary information (ESI) available: crystallographic data and ORTEP plot for compound 5c. See http://www.rsc.org/suppdata/dt/b2/b209739g/
Danopoulos, Andreas A.; Tulloch, Arran A. D.; Winston, Scott; Eastham, Graham; Hursthouse, Michael B.; Dalton Transactions  (2003) 1009–; doi:10.1039/b209739g

data_7012297
_publ_section_title
;
 Chelating and 'pincer' dicarbene complexes of palladium; synthesis and
 structural studiesElectronic supplementary information (ESI)
 available: crystallographic data and ORTEP plot for compound 5c. See
 http://www.rsc.org/suppdata/dt/b2/b209739g/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              1009
_journal_paper_doi               10.1039/b209739g
_journal_year                    2003
_chemical_formula_moiety         'C118 H145 Br3 N12 O Pd3'
_chemical_formula_sum            'C118 H145 Br3 N12 O Pd3'
_chemical_formula_weight         2306.39
_chemical_name_common            01sw049
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.001(2)
_cell_angle_beta                 96.4400(10)
_cell_angle_gamma                93.111(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0118(6)
_cell_length_b                   16.4652(6)
_cell_length_c                   23.5036(10)
_cell_measurement_reflns_used    194744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      1.02
_cell_volume                     5757.4(4)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo a. Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.733
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measurement_device       'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2463
_diffrn_reflns_av_sigmaI/netI    0.3523
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75784
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         25601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2882
_refine_ls_R_factor_gt           0.0922
_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^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                9219
_reflns_number_total             25601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209739g.txt
_cod_data_source_block           compound5c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               7012297