First Example of the Solid-State Thermal Cyclometalation of Ligated Benzophenone Imine Giving Novel Luminescent Platinum(II) Species
Yulia Yu. Scaffidi-Domianello; Alexey A. Nazarov; Matti Haukka; Markus Galanski; Bernhard K. Keppler; Jacob Schneider; Pingwu Du; Richard Eisenberg; Vadim Yu. Kukushkin; Inorganic Chemistry 46 (2007) 4469–4482; doi:10.1021/ic062414k

data_4307908
_publ_section_title
;
First Example of the Solid-State Thermal Cyclometalation of Ligated
Benzophenone Imine Giving Novel Luminescent Platinum(II) Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4469
_journal_page_last               4482
_journal_paper_doi               10.1021/ic062414k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C17 H19 Cl2 N O Pt S, 0.5(C H Cl3)'
_chemical_formula_sum            'C17.5 H19.5 Cl3.5 N O Pt S'
_chemical_formula_weight         611.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.181(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.869(2)
_cell_length_b                   18.081(3)
_cell_length_c                   23.197(2)
_cell_measurement_temperature    120(2)
_cell_volume                     8226.8(18)
_computing_cell_refinement       'EvalCCD (Duisenberg, 1998-2003)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998-2003)'
_computing_molecular_graphics    'Diamond v.3.1b (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    7.385
_exptl_absorpt_correction_T_max  0.2271
_exptl_absorpt_correction_T_min  0.0972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.935
_refine_diff_density_min         -2.930
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0668P)^2^+225.5228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                8878
_reflns_number_total             14385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062414k-file007_3.cif
_cod_data_source_block           struct_4
_cod_depositor_comments
;

2020-09-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C35 H39 Cl7 N2 O2 Pt2 S2'
_cod_original_formula_weight         1222.13
_cod_original_formula_moiety         '2(C17 H19 Cl2 N O Pt S), C H Cl3'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        8226.8(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4307908