Higher fluorescence in platinum(iv) orthometallated complexes of perylene imine compared with their platinum(ii) or palladium(ii) analogues.
Expósito, J Emilio; Álvarez-Paíno, Marta; Aullón, Gabriel; Miguel, Jesús A; Espinet, Pablo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16164–16176; doi:10.1039/c5dt02572a

data_7036087
_publ_section_title
;
 Higher fluorescence in platinum(iv) orthometallated complexes of perylene
 imine compared with their platinum(ii) or palladium(ii) analogues.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16164
_journal_page_last               16176
_journal_paper_doi               10.1039/c5dt02572a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C34 H30 N2 Pt S2'
_chemical_formula_weight         725.81
_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
_audit_update_record
;
2015-07-01 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.748(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2229(3)
_cell_length_b                   7.4651(2)
_cell_length_c                   40.1846(12)
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6350
_cell_measurement_theta_min      2.8720
_cell_volume                     2757.21(14)
_computing_cell_refinement
; 
'Mon Apr 07 21:18:25 2014' 
;
_computing_data_collection
; 
'Mon Apr 07 21:18:25 2014' 
;
_computing_data_reduction
; 
'Mon Apr 07 21:18:25 2014' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15282
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    5.268
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
'Mon Apr 07 21:18:25 2014' 
;
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
; 
'Mon Apr 07 21:18:25 2014' 
;
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.4002
_exptl_crystal_size_mid          0.1817
_exptl_crystal_size_min          0.0937
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+2.4568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                5747
_reflns_number_total             6759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02572a2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'__audit_creation_method' tag replaced with '_audit_creation_method'
tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 7036086--7036088.cif.
;
_cod_database_code               7036087