An Extended Chain and Trinuclear Complexes Based on Pt(II)-M (M = Tl(I), Pb(II)) Bonds: Contrasting Photophysical Behavior.
Forniés, Juan; Giménez, Nora; Ibáñez, Susana; Lalinde, Elena; Martín, Antonio; Moreno, M. Teresa; Inorganic chemistry 54 (2015) 4351–4363; doi:10.1021/acs.inorgchem.5b00083

data_4342770
_publ_section_title
;
 An Extended Chain and Trinuclear Complexes Based on Pt(II)-M (M = Tl(I),
 Pb(II)) Bonds: Contrasting Photophysical Behavior.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4351
_journal_page_last               4363
_journal_paper_doi               10.1021/acs.inorgchem.5b00083
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C66.75 H53.5 Cl1.5 F20 N3 Pt2 Tl'
_chemical_formula_weight         1925.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.132(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6391(3)
_cell_length_b                   21.9389(3)
_cell_length_c                   21.3206(5)
_cell_measurement_reflns_used    14282
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8775
_cell_measurement_theta_min      3.8006
_cell_volume                     6911.1(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 phi     88.00  149.50   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -19.8053    0.0000     -        0.0000    0.0000 82

  2 omega  -47.00    4.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053   45.0000  120.0000    0.0000    0.0000 69

  3 omega  -66.00  -19.50   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053  102.0000  -10.0000    0.0000    0.0000 62

  4 omega  -50.00    1.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2271  -45.0000  120.0000    0.0000    0.0000 69

  5 omega   21.00   69.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2271 -102.0000 -169.0000    0.0000    0.0000 64

  6 omega   20.00   63.50   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2271 -132.0000   23.0000    0.0000    0.0000 58

  7 omega  -50.00    1.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2271  -45.0000  240.0000    0.0000    0.0000 69

;
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0410130971
_diffrn_orient_matrix_UB_12      -0.0145283339
_diffrn_orient_matrix_UB_13      0.0182896648
_diffrn_orient_matrix_UB_21      -0.0150020643
_diffrn_orient_matrix_UB_22      -0.0272050173
_diffrn_orient_matrix_UB_23      -0.0181641284
_diffrn_orient_matrix_UB_31      0.0196640814
_diffrn_orient_matrix_UB_32      0.0095390465
_diffrn_orient_matrix_UB_33      -0.0239281730
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37859
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    6.517
_exptl_absorpt_correction_T_max  0.4220
_exptl_absorpt_correction_T_min  0.1616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3670
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.100
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         12218
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                7564
_reflns_number_total             12218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00083_si_002.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 4342769--4342773.cif.'
_cod_original_cell_volume        6911.1(2)
_cod_original_formula_sum        'C66.75 H53.50 Cl1.50 F20 N3 Pt2 Tl'
_cod_database_code               4342770