Preparation of Pt-Tl clusters showing new geometries. X-ray, NMR and luminescence studies.
Belío, Ursula; Fuertes, Sara; Martín, Antonio; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10828–10843; doi:10.1039/c4dt00536h

data_7030915
_publ_section_title
;
 Preparation of Pt-Tl clusters showing new geometries. X-ray, NMR and
 luminescence studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10828
_journal_page_last               10843
_journal_paper_doi               10.1039/c4dt00536h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C75 H81 F18 N6 P3 Pt3 Tl3'
_chemical_formula_weight         2699.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.2750(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.2557(7)
_cell_length_b                   22.8837(3)
_cell_length_c                   24.1734(3)
_cell_measurement_reflns_used    40876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6020
_cell_measurement_theta_min      4.1730
_cell_volume                     16510.0(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -20.00   10.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000   90.0000 30

  2 omega  -89.00   45.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   19.0000   90.0000 134

  3 omega   -7.00   19.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000  -60.0000 26

  4 omega   34.00   76.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116  179.0000 -120.0000 42

  5 omega  -54.00   51.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   37.0000  -90.0000 105

  6 omega  -12.00   45.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   84.0000 -154.0000 57

  7 omega   -8.00   98.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   37.0000  120.0000 106

  8 omega   32.00   75.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116 -179.0000 -150.0000 43

  9 omega    1.00   95.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   57.0000  -30.0000 94

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0172649000
_diffrn_orient_matrix_UB_12      -0.0210716000
_diffrn_orient_matrix_UB_13      0.0095686000
_diffrn_orient_matrix_UB_21      -0.0118809000
_diffrn_orient_matrix_UB_22      -0.0192826000
_diffrn_orient_matrix_UB_23      -0.0222209000
_diffrn_orient_matrix_UB_31      0.0112052000
_diffrn_orient_matrix_UB_32      0.0120229000
_diffrn_orient_matrix_UB_33      -0.0189528000
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    11.042
_exptl_absorpt_correction_T_max  0.3763
_exptl_absorpt_correction_T_min  0.2051
_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            orange
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             10056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         15322
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0279P)^2^+228.9390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                13409
_reflns_number_total             15322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00536h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7030913--7030915.cif.'
_cod_database_code               7030915