Pyridine functionalised N-heterocyclic carbene complexes of palladium
Tulloch, Arran A. D.; Danopoulos, Andreas A.; Cafferkey, Sean M.; Kleinhenz, Sven; Hursthouse, Michael B.; Tooze, Robert P.; Chemical Communications  (2000) 1247–; doi:10.1039/b002645j

data_7110960
_publ_section_title
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 Pyridine functionalised N-heterocyclic carbene complexes of palladium
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1247
_journal_paper_doi               10.1039/b002645j
_journal_year                    2000
_chemical_formula_moiety         'C60 H80 F12 N12 O8 Pd4 [C4 H8 O1]x'
_chemical_formula_sum            'C68 H89 F12 N12 O9 Pd4'
_chemical_formula_weight         1872.11
_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                89.95(3)
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                90.04(3)
_cell_formula_units_Z            2
_cell_length_a                   9.852(2)
_cell_length_b                   20.026(4)
_cell_length_c                   21.056(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4154.2(14)
_computing_cell_refinement       'DENZO AND COLLECT'
_computing_data_collection
'DENZO (Otwinowski and minor, 1997) Collect (Hooft, 1998)'
_computing_data_reduction        'DENZO AND COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '9.091 pixels/mm'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\p and \q scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK/a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2498
_diffrn_reflns_av_sigmaI/netI    0.3118
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34221
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.935
_exptl_crystal_colour            'clear, colourless'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2650
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.880
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.3230
_reflns_number_gt                3896
_reflns_number_total             10208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002645jsup1.cif
_cod_data_source_block           tetramer
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110960