Cyclometalated heteronuclear Pt/Ag and Pt/Tl complexes: a structural and photophysical study.
Jamali, Sirous; Ghazfar, Reza; Lalinde, Elena; Jamshidi, Zahra; Samouei, Hamidreza; Shahsavari, Hamid R.; Moreno, M. Teresa; Escudero-Adán, Eduardo; Benet-Buchholz, Jordi; Milic, Dalibor; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1105–1116; doi:10.1039/c3dt52209a

data_7028605
_publ_section_title
;
 Cyclometalated heteronuclear Pt/Ag and Pt/Tl complexes: a structural and
 photophysical study.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1105
_journal_page_last               1116
_journal_paper_doi               10.1039/c3dt52209a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C31 H25 N2 P Pt Tl 1+, P F6 1-, H2 O'
_chemical_formula_sum            'C31 H27 F6 N2 O P2 Pt Tl'
_chemical_formula_weight         1018.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.037(3)
_cell_angle_beta                 101.241(3)
_cell_angle_gamma                108.052(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1552(3)
_cell_length_b                   13.2850(5)
_cell_length_c                   14.9645(6)
_cell_measurement_reflns_used    11650
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      32.5239
_cell_measurement_theta_min      3.7409
_cell_volume                     1544.58(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.50 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18299
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    9.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                7029
_reflns_number_total             8881
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52209a.txt
_cod_data_source_block           sj-20101004-3_2x
_cod_database_code               7028605