Preparation and characterisation of palladium, platinum and manganese di(organo)carbene complexes from quinolinone and quinolinium precursors.
Meyer, Wolfgang H.; Deetlefs, Maggel; Pohlmann, Michael; Scholz, Roland; Esterhuysen, Matthias W.; Julius, Gerrit R.; Raubenheimer, Helgard G.; Dalton transactions (Cambridge, England : 2003)  (2004) 413–420; doi:10.1039/b314217p

data_7013769
_publ_section_title
;
 Preparation and characterisation of palladium, platinum and manganese
 di(organo)carbene complexes from quinolinone and quinolinium
 precursors.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              413
_journal_page_last               420
_journal_paper_doi               10.1039/b314217p
_journal_year                    2004
_chemical_formula_moiety         'C47 H41 Cl N O P2 Pd, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H45 B Cl5 F4 N O P2 Pd'
_chemical_formula_weight         1096.26
_chemical_name_common
;Chloro(2-methoxy-N-methylquinolin-4-
yl)bis(triphenylphosphine) palladium(ii)
;
_chemical_name_systematic
;
Chloro(2-methoxy-N-methylquinolin-4-yl)bis(triphenylphosphine)
palladium(II)
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9730(10)
_cell_length_b                   20.0540(10)
_cell_length_c                   22.5900(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      1.98
_cell_volume                     4971.0(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999) '
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP FOR WINDOWS (Faruggia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w to fill Ewald sphere'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53664
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0457P)^2^+5.9941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                4330
_reflns_number_total             5023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314217p.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbcm
_cod_database_code               7013769