Pt(II) mono-carbonyl complexes of a cyclometallating 2-(2'-thienyl)-(pyridinato-C,3N') ligand: nature and dynamics of the lowest excited state of the chloro- and thiolato-complexes.
Kovelenov, Yurii A.; Blake, Alexander J.; George, Michael W.; Matousek, Pavel; Mel'nikov, Mikhail Ya; Parker, Anthony W.; Sun, Xue-Zhong; Towrie, Michael; Weinstein, Julia A.; Dalton transactions (Cambridge, England : 2003)  (2005) 2092–2097; doi:10.1039/b502375k

data_7008405
_publ_section_title
;
 Pt(II) mono-carbonyl complexes of a cyclometallating
 2-(2'-thienyl)-(pyridinato-C,3N') ligand: nature and dynamics of the
 lowest excited state of the chloro- and thiolato-complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2092
_journal_page_last               2097
_journal_paper_doi               10.1039/b502375k
_journal_year                    2005
_chemical_formula_moiety         'C34 H26 N2 O4 Pt2 S4'
_chemical_formula_sum            'C34 H26 N2 O4 Pt2 S4'
_chemical_formula_weight         1044.99
_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
'enCIFer editing of SHELXL97 CIF output; updated by AJB 20/3/2005'
_cell_angle_alpha                90.863(5)
_cell_angle_beta                 100.588(5)
_cell_angle_gamma                99.488(5)
_cell_formula_units_Z            1
_cell_length_a                   7.531(3)
_cell_length_b                   9.359(4)
_cell_length_c                   11.903(5)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.2
_cell_volume                     812.5(6)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.085
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7285
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.899
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL version 6.12; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.24
_refine_diff_density_min         -3.03
_refine_diff_density_rms         0.27
_refine_ls_extinction_coef       0.0036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.160
_reflns_number_gt                2479
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502375k.txt
_cod_data_source_block           PTPYTP
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        812.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008405