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_1518814
_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            'C79.5 H65 Ag2 Cl2 F5 N2 O8.5 P3 Pt'
_chemical_formula_weight         1853.98
_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                81.5978(18)
_cell_angle_beta                 80.1700(17)
_cell_angle_gamma                76.2620(19)
_cell_formula_units_Z            2
_cell_length_a                   11.2987(2)
_cell_length_b                   16.2371(4)
_cell_length_c                   21.3070(4)
_cell_measurement_reflns_used    29370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8302
_cell_measurement_theta_min      4.2166
_cell_volume                     3718.54(14)
_computing_cell_refinement
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 0.995
_diffrn_measurement_details
;
  1 omega  -22.00   25.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000 -180.0000 47

  2 omega  -69.00  -43.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615 -179.0000 -120.0000 26

  3 omega  -51.00  -20.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000   90.0000 31

  4 omega  -46.00   46.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  -57.0000  -90.0000 92

  5 omega   -2.00   93.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   57.0000   60.0000 95

  6 omega   -8.00   88.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   37.0000 -150.0000 96

  7 omega   40.00   67.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  179.0000  -30.0000 27

  8 omega  -25.00   25.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000  -60.0000 50

  9 omega   34.00  102.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  179.0000  -60.0000 68

 10 omega  -49.00   46.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  -57.0000    0.0000 95

 11 omega  -11.00   94.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   77.0000  -30.0000 105

 12 omega  -11.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   77.0000  120.0000 102

 13 omega  -52.00   54.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  -37.0000   60.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0482704000
_diffrn_orient_matrix_UB_12      0.0141859000
_diffrn_orient_matrix_UB_13      -0.0190121000
_diffrn_orient_matrix_UB_21      0.0009822000
_diffrn_orient_matrix_UB_22      0.0429652000
_diffrn_orient_matrix_UB_23      0.0023061000
_diffrn_orient_matrix_UB_31      0.0439426000
_diffrn_orient_matrix_UB_32      -0.0000343000
_diffrn_orient_matrix_UB_33      -0.0280846000
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.4148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.942
_refine_diff_density_min         -2.425
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0700P)^2^+43.6641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                11982
_reflns_number_total             13049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-136-149-7.cif
_cod_data_source_block           7
_cod_original_cell_volume        3718.53(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79.50 H65 Ag2 Cl2 F5 N2 O8.50 P3 Pt'
_cod_database_code               1518814