Synthesis, Structural Characterization, and Photophysical Properties of Palladium and Platinum(II) Complexes Containing 7,8-Benzoquinolinate and Various Phosphine Ligands
Alvaro Díez; Juan Forniés; Ana García; Elena Lalinde; M. Teresa Moreno; Inorganic Chemistry 44 (2005) 2443–2453; doi:10.1021/ic048272g

data_4308950
_publ_section_title
;
Synthesis, Structural Characterization, and Photophysical Properties of
Palladium and Platinum(II) Complexes Containing 7,8-Benzoquinolinate and
Various Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2443
_journal_page_last               2453
_journal_paper_doi               10.1021/ic048272g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C51 H47 Cl N O5 P2 Pt'
_chemical_formula_weight         1046.38
_chemical_name_common            'agf11: ad45'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.6080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5499(2)
_cell_length_b                   14.5206(2)
_cell_length_c                   20.9079(4)
_cell_measurement_reflns_used    28750
_cell_measurement_temperature    173.0(10)
_cell_volume                     4418.79(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0201029
_diffrn_orient_matrix_UB_12      -0.0042374
_diffrn_orient_matrix_UB_13      0.0509034
_diffrn_orient_matrix_UB_21      -0.0654779
_diffrn_orient_matrix_UB_22      0.0043413
_diffrn_orient_matrix_UB_23      -0.0029701
_diffrn_orient_matrix_UB_31      -0.0053855
_diffrn_orient_matrix_UB_32      -0.0686
_diffrn_orient_matrix_UB_33      -0.0033322
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49070
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                6535
_reflns_number_total             10120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048272gsi20041209_011236_2.cif
_cod_data_source_block           for_complex_6.1(acetone)0.5(hexane)
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308950