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_7048944
_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         'C22 H15 N2 Pt S Tl'
_chemical_formula_sum            'C22 H15 N2 Pt S Tl'
_chemical_formula_weight         738.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-11-06 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.8874(2)
_cell_length_b                   22.7857(6)
_cell_length_c                   23.2532(5)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1780
_cell_measurement_theta_min      3.3330
_cell_volume                     5768.6(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-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.918
_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     -6.00  92.00   1.00  110.00    --   22.76  77.00   0.00   98
  2  \w     -6.00  90.00   1.00  110.00    --   22.76  77.00-180.00   96
  3  \w      3.00  63.00   1.00  110.00    --   22.76  77.00 -60.00   60
;
_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      0.0289853000
_diffrn_orient_matrix_UB_12      0.0265496000
_diffrn_orient_matrix_UB_13      -0.0083643000
_diffrn_orient_matrix_UB_21      0.0196216000
_diffrn_orient_matrix_UB_22      0.0045640000
_diffrn_orient_matrix_UB_23      0.0287446000
_diffrn_orient_matrix_UB_31      0.0549503000
_diffrn_orient_matrix_UB_32      -0.0155997000
_diffrn_orient_matrix_UB_33      -0.0058488000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.235
_diffrn_reflns_theta_min         3.179
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18508
_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            'translucent dark green'
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.613
_refine_diff_density_min         -3.057
_refine_diff_density_rms         0.350
_refine_ls_abs_structure_details
;
 Flack x determined using 4339 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         16324
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                12883
_reflns_number_total             16324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00121b2.cif
_cod_data_source_block           10'_amt1001
_cod_depositor_comments
'Adding full bibliography for 7048938--7048945.cif.'
_cod_database_code               7048944
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              40269