Binuclear Complexes and Extended Chains Featuring Pt(II)-Tl(I) Bonds: Influence of the Pyridine-2-Thiolate and Cyclometalated Ligands on the Self-Assembly and Luminescent Behavior.
Berenguer, Jesús R; Lalinde, Elena; Martín, Antonio; Moreno, M. Teresa; Sánchez, Sergio; Shahsavari, Hamid R.; Inorganic chemistry 55 (2016) 7866–7878; doi:10.1021/acs.inorgchem.6b00699

data_4347849
_publ_section_title
;
 Binuclear Complexes and Extended Chains Featuring Pt(II)-Tl(I) Bonds:
 Influence of the Pyridine-2-Thiolate and Cyclometalated Ligands on the
 Self-Assembly and Luminescent Behavior.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7866
_journal_page_last               7878
_journal_paper_doi               10.1021/acs.inorgchem.6b00699
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C25 H11 F8 N2 Pt S Tl'
_chemical_formula_sum            'C25 H11 F8 N2 Pt S Tl'
_chemical_formula_weight         922.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.447(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2756(3)
_cell_length_b                   6.53900(10)
_cell_length_c                   27.5540(7)
_cell_measurement_reflns_used    10232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7746
_cell_measurement_theta_min      4.2949
_cell_volume                     2326.37(9)
_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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details
;
  1 omega  -10.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   37.0000   90.0000 106

  2 omega  -16.00   18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   95.0000  147.0000 34

  3 omega  -20.00   57.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  -99.0000  -30.0000 77

  4 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000  -60.0000 50

  5 omega   34.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  179.0000  -60.0000 68

  6 omega   -2.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   57.0000 -150.0000 95

  7 omega   32.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928 -179.0000   90.0000 72

  8 omega   -2.00   29.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   57.0000  120.0000 31

  9 omega  -52.00   54.00   1.0000   30.0000
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      0.0032398000
_diffrn_orient_matrix_UB_12      0.1080540000
_diffrn_orient_matrix_UB_13      -0.0013947000
_diffrn_orient_matrix_UB_21      0.0067344000
_diffrn_orient_matrix_UB_22      -0.0081349000
_diffrn_orient_matrix_UB_23      -0.0247079000
_diffrn_orient_matrix_UB_31      -0.0544420000
_diffrn_orient_matrix_UB_32      0.0054438000
_diffrn_orient_matrix_UB_33      -0.0093428000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26097
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.838
_diffrn_reflns_theta_min         4.355
_exptl_absorpt_coefficient_mu    13.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12670
_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    2.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+1.9787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4988
_reflns_number_total             5608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00699_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        2326.36(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347849
_shelx_estimated_absorpt_t_min   0.077
_shelx_estimated_absorpt_t_max   0.695
_shelxl_version_number           2013-4
_shelx_res_checksum              39770
_shelx_hkl_checksum              10024