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_1518808
_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            'C24 H17 F5 N2 Pt'
_chemical_formula_weight         623.49
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.1904(17)
_cell_length_b                   37.5532(16)
_cell_length_c                   6.7182(2)
_cell_measurement_reflns_used    8289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6100
_cell_measurement_theta_min      4.4560
_cell_volume                     8373.6(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details
;
  1 omega  -11.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   77.0000 -120.0000 91

  2 omega   -2.00   49.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   57.0000    0.0000 51

  3 omega   32.00  104.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928 -179.0000   90.0000 72

  4 omega  -24.00    4.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000   30.0000 28

  5 omega  -20.00    6.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -37.0000   90.0000 26

  6 omega -102.00  -32.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000   90.0000 70

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0038581000
_diffrn_orient_matrix_UB_12      0.0175208000
_diffrn_orient_matrix_UB_13      0.0564289000
_diffrn_orient_matrix_UB_21      -0.0183867000
_diffrn_orient_matrix_UB_22      -0.0048830000
_diffrn_orient_matrix_UB_23      -0.0021765000
_diffrn_orient_matrix_UB_31      0.0019890000
_diffrn_orient_matrix_UB_32      -0.0112065000
_diffrn_orient_matrix_UB_33      0.0892190000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    6.761
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_correction_T_min  0.1470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                4448
_reflns_number_total             4665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-136-149-1.cif
_cod_data_source_block           1
_cod_database_code               1518808