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_1518812
_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            'C62.7 H35.4 Ag Cl F10 N4 O4.9 Pt2'
_chemical_formula_weight         1646.65
_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                86.9729(17)
_cell_angle_beta                 73.0769(15)
_cell_angle_gamma                87.9992(14)
_cell_formula_units_Z            2
_cell_length_a                   11.70469(15)
_cell_length_b                   14.0801(3)
_cell_length_c                   18.0684(4)
_cell_measurement_reflns_used    28057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8176
_cell_measurement_theta_min      4.2714
_cell_volume                     2844.21(10)
_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 0.911
_diffrn_measurement_details
;
  1 omega   -1.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   57.0000    0.0000 52

  2 omega   -2.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000   90.0000 28

  3 omega   -1.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000 -120.0000 94

  4 omega  -17.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000 -150.0000 26

  5 omega   42.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000 -150.0000 25

  6 omega  -47.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000   90.0000 93

  7 omega  -23.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000  -30.0000 89

  8 omega -100.00  -34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615 -179.0000  120.0000 66

  9 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000 -150.0000 50

 10 omega -102.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000  -90.0000 70

 11 omega   32.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -179.0000 -150.0000 72

 12 omega   -2.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000  120.0000 95

 13 omega   -2.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000    0.0000 95

 14 omega  -92.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000  -60.0000 105

 15 omega  -51.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000 -150.0000 105

 16 omega  -25.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000    0.0000 25

 17 omega   -2.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000 -150.0000 95

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0051606000
_diffrn_orient_matrix_UB_12      -0.0104862000
_diffrn_orient_matrix_UB_13      0.0377379000
_diffrn_orient_matrix_UB_21      0.0076824000
_diffrn_orient_matrix_UB_22      0.0489665000
_diffrn_orient_matrix_UB_23      0.0042171000
_diffrn_orient_matrix_UB_31      -0.0626763000
_diffrn_orient_matrix_UB_32      0.0061819000
_diffrn_orient_matrix_UB_33      0.0156576000
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    5.382
_exptl_absorpt_correction_T_max  0.4991
_exptl_absorpt_correction_T_min  0.2163
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         13595
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0440P)^2^+6.5680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                11734
_reflns_number_total             13595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-136-149-5.cif
_cod_data_source_block           5
_cod_original_cell_volume        2844.22(9)
_cod_original_formula_sum        'C62.70 H35.40 Ag Cl F10 N4 O4.90 Pt2'
_cod_database_code               1518812