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_1518810
_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            'C50 H38 Ag Cl5 F10 N4 O4 Pt2'
_chemical_formula_weight         1624.14
_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                109.448(3)
_cell_angle_beta                 107.935(2)
_cell_angle_gamma                92.248(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1905(4)
_cell_length_b                   14.5009(5)
_cell_length_c                   16.9334(4)
_cell_measurement_reflns_used    30637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8131
_cell_measurement_theta_min      4.2106
_cell_volume                     2651.69(16)
_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 0.909
_diffrn_measurement_details
;
  1 omega -101.00  -41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4483 -179.0000    0.0000 60

  2 omega  -25.00   23.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4483  -99.0000 -150.0000 48

  3 omega    8.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358   37.0000 -150.0000 87

  4 omega    1.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358   57.0000   60.0000 81

  5 omega  -51.00   50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358  -37.0000 -120.0000 101

  6 omega   21.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358  -57.0000  -90.0000 28

  7 omega -103.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4483 -179.0000  -90.0000 69

  8 omega   34.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358  179.0000  -60.0000 71

  9 omega   -3.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358   57.0000  150.0000 96

 10 omega  -11.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358   37.0000   60.0000 108

 11 omega   -3.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358   57.0000  -60.0000 96

 12 omega  -46.00   50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4483   57.0000   60.0000 96

 13 omega  -94.00  -20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4483  -77.0000 -120.0000 74

 14 omega   32.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358 -179.0000   30.0000 73

 15 omega  -25.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6358  -99.0000  150.0000 94

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0599876000
_diffrn_orient_matrix_UB_12      0.0039862000
_diffrn_orient_matrix_UB_13      0.0045434000
_diffrn_orient_matrix_UB_21      0.0027123000
_diffrn_orient_matrix_UB_22      -0.0453348000
_diffrn_orient_matrix_UB_23      0.0074118000
_diffrn_orient_matrix_UB_31      -0.0151647000
_diffrn_orient_matrix_UB_32      -0.0262426000
_diffrn_orient_matrix_UB_33      -0.0464420000
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    5.964
_exptl_absorpt_correction_T_max  0.4487
_exptl_absorpt_correction_T_min  0.2044
_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    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.066
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12678
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+6.6625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                11950
_reflns_number_total             12678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-136-149-3.cif
_cod_data_source_block           4a
_cod_original_cell_volume        2651.69(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518810