A unique class of neutral cyclometalated platinum(ii) complexes with π-bonded benzenedithiolate: synthesis, molecular structures and tuning of luminescence properties.
Sesolis, Hugo; Moussa, Jamal; Gontard, Geoffrey; Jutand, Anny; Gullo, Maria Pia; Barbieri, Andrea; Amouri, Hani; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2973–2977; doi:10.1039/c4dt03962a

data_7033616
_publ_section_title
;
 A unique class of neutral cyclometalated platinum(ii) complexes with
 \p-bonded benzenedithiolate: synthesis, molecular structures and tuning
 of luminescence properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2973
_journal_page_last               2977
_journal_paper_doi               10.1039/c4dt03962a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C27 H27 N Pt Ru S2), C4 H10 O'
_chemical_formula_sum            'C58 H64 N2 O Pt2 Ru2 S4'
_chemical_formula_weight         1525.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-04-08 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.707(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4042(3)
_cell_length_b                   32.3818(12)
_cell_length_c                   17.4083(6)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      66.46
_cell_measurement_theta_min      2.90
_cell_volume                     5275.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.627
_diffrn_reflns_theta_min         2.893
_exptl_absorpt_coefficient_mu    16.044
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_correction_T_min  0.4011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0262P)^2^+1.5970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                7644
_reflns_number_total             9289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03962a2.cif
_cod_data_source_block           hs215
_cod_depositor_comments
'Adding full bibliography for 7033616--7033617.cif.'
_cod_database_code               7033616