Neutral benzoquinolate cyclometalated platinum(II) complexes as precursors in the preparation of luminescent Pt-Ag complexes
Miguel Baya; Ursula Belio; Juan Fornies; Antonio Martin; Mariano Peralvarez; Violeta Sicilia; Inorganica Chimica Acta 424 (2015) 136–149; doi:

data_1518811
_publ_section_title
;
 Neutral benzoquinolate cyclometalated platinum(II) complexes as
 precursors in the preparation of luminescent Pt-Ag complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              136
_journal_page_last               149
_journal_volume                  424
_journal_year                    2015
_chemical_formula_sum            'C51.9 H40.8 Ag Cl F10 N4 O5.3 Pt2'
_chemical_formula_weight         1528.79
_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
_cell_angle_alpha                110.137(4)
_cell_angle_beta                 105.020(3)
_cell_angle_gamma                96.408(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1890(4)
_cell_length_b                   15.6999(6)
_cell_length_c                   16.0301(6)
_cell_measurement_reflns_used    8210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7777
_cell_measurement_theta_min      4.2220
_cell_volume                     2712.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details
;
  1 omega  -19.00   22.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000 -180.0000 41

  2 omega  -25.00    1.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000   30.0000 26

  3 omega  -48.00   46.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000 -120.0000 94

  4 omega  -23.00   52.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000  120.0000 75

  5 omega   -1.00   91.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000   30.0000 92

  6 omega  -47.00   44.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000  120.0000 91

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0567318000
_diffrn_orient_matrix_UB_12      -0.0032837000
_diffrn_orient_matrix_UB_13      -0.0024634000
_diffrn_orient_matrix_UB_21      -0.0057451000
_diffrn_orient_matrix_UB_22      0.0251929000
_diffrn_orient_matrix_UB_23      -0.0295177000
_diffrn_orient_matrix_UB_31      0.0237874000
_diffrn_orient_matrix_UB_32      0.0423028000
_diffrn_orient_matrix_UB_33      0.0399416000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    5.635
_exptl_absorpt_correction_T_max  0.5761
_exptl_absorpt_correction_T_min  0.1906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1465
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12193
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                9306
_reflns_number_total             12193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-136-149-4.cif
_cod_data_source_block           4b
_cod_original_cell_volume        2712.62(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.90 H40.80 Ag Cl F10 N4 O5.30 Pt2'
_cod_database_code               1518811