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_4347846
_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         'C22 H12 F5 N2 Pt S Tl'
_chemical_formula_sum            'C22 H12 F5 N2 Pt S Tl'
_chemical_formula_weight         830.86
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4566(2)
_cell_length_b                   9.4566(2)
_cell_length_c                   18.9883(4)
_cell_measurement_reflns_used    10621
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.2335
_cell_volume                     2052.42(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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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 0.924
_diffrn_measurement_details
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  1 omega  -24.00   24.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000 -120.0000 48

  2 omega  -64.00   12.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   19.0000   60.0000 76

  3 omega  -10.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   77.0000 -150.0000 102

  4 omega -100.00  -34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615 -179.0000  -30.0000 66

  5 omega  -25.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000   60.0000 50

  6 omega   -2.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   57.0000  -30.0000 95

  7 omega  -10.00   76.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   37.0000  120.0000 86

  8 omega  -49.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  -57.0000 -180.0000 95

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0233509000
_diffrn_orient_matrix_UB_12      0.0527802000
_diffrn_orient_matrix_UB_13      0.0234907000
_diffrn_orient_matrix_UB_21      -0.0123887000
_diffrn_orient_matrix_UB_22      0.0522714000
_diffrn_orient_matrix_UB_23      -0.0262312000
_diffrn_orient_matrix_UB_31      -0.0561395000
_diffrn_orient_matrix_UB_32      0.0103638000
_diffrn_orient_matrix_UB_33      0.0127400000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22608
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.769
_diffrn_reflns_theta_min         4.242
_exptl_absorpt_coefficient_mu    14.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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    2.689
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.746
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.5193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4533
_reflns_number_total             4931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00699_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347846
_shelx_estimated_absorpt_t_min   0.073
_shelx_estimated_absorpt_t_max   0.125
_shelxl_version_number           2013-4
_shelx_res_checksum              21489
_shelx_hkl_checksum              44511