Near-infrared pigments based on ion-pair charge transfer salts of dicationic and dianionic metal-dithiolene [M(II) = Pd, Pt] complexes.
Espa, Davide; Pilia, Luca; Marchiò, Luciano; Mercuri, Maria Laura; Serpe, Angela; Sessini, Elisa; Deplano, Paola; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12429–12439; doi:10.1039/c3dt51407b

data_7023499
_publ_section_title
;
 Near-infrared pigments based on ion-pair charge transfer salts of
 dicationic and dianionic metal-dithiolene [M(II) = Pd, Pt] complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12429
_journal_page_last               12439
_journal_paper_doi               10.1039/c3dt51407b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C26 H32 N8 Pt2 S8'
_chemical_formula_sum            'C26 H32 N8 Pt2 S8'
_chemical_formula_weight         1103.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.99(1)
_cell_angle_beta                 75.51(1)
_cell_angle_gamma                70.00(1)
_cell_formula_units_Z            1
_cell_length_a                   8.706(2)
_cell_length_b                   10.471(1)
_cell_length_c                   10.653(1)
_cell_measurement_reflns_used    11482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.98
_cell_volume                     881.1(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12964
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    8.437
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2007/4 - Bruker AXS. 
 WR2(int) was 0.1499 before and 0.0372 after correction. The ratio
 of min to max transmission is 0.454. The Lambda/2 correction
 is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0276P)^2^+0.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                3951
_reflns_number_total             4675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51407b.txt
_cod_data_source_block           pt608
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023499