New Pt→M (M = Ag or Tl) complexes based on anionic cyclometalated Pt(ii) complexes.
Campillo, David; Belío, Úrsula; Martín, Antonio; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3270–3283; doi:10.1039/c9dt00121b

data_7048943
_publ_section_title
;
 New Pt\\rightarrow M (M = Ag or Tl) complexes based on anionic
 cyclometalated Pt(ii) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3270
_journal_page_last               3283
_journal_paper_doi               10.1039/c9dt00121b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H30 N4 Pt2 S2 Tl, C16 H36 N, C H2 Cl2'
_chemical_formula_sum            'C61 H68 Cl2 N5 Pt2 S2 Tl'
_chemical_formula_weight         1600.77
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2018-11-06 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3308(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8571(2)
_cell_length_b                   24.0654(5)
_cell_length_c                   17.5724(4)
_cell_measurement_reflns_used    18851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1580
_cell_measurement_theta_min      3.4500
_cell_volume                     5702.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    shelxs
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -37.00  50.00   1.00  125.00    --  -18.15  57.00-180.00   87
  2  \w    -92.00 -34.00   1.00  125.00    --  -18.15-179.00 -90.00   58
  3  \w    -25.00  22.00   1.00  125.00    --  -18.15 -99.00   0.00   47
  4  \w    -52.00  58.00   1.00  125.00    --   20.34 -19.00 120.00  110
  5  \w     34.00  95.00   1.00  125.00    --   20.34 179.00   0.00   61
  6  \w    -87.00 -62.00   1.00  125.00    --  -18.15 -77.00 150.00   25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0433018000
_diffrn_orient_matrix_UB_12      -0.0152533000
_diffrn_orient_matrix_UB_13      0.0172289000
_diffrn_orient_matrix_UB_21      0.0297248000
_diffrn_orient_matrix_UB_22      0.0210181000
_diffrn_orient_matrix_UB_23      -0.0113693000
_diffrn_orient_matrix_UB_31      0.0026177000
_diffrn_orient_matrix_UB_32      0.0139611000
_diffrn_orient_matrix_UB_33      0.0359756000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49714
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.144
_diffrn_reflns_theta_min         3.215
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         14927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+11.9342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12238
_reflns_number_total             14927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00121b2.cif
_cod_data_source_block           9'_amt990
_cod_depositor_comments
'Adding full bibliography for 7048938--7048945.cif.'
_cod_database_code               7048943
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              13976