Mono- versus Dinuclear Pt(II) 6-(5-Trifluoromethyl-Pyrazol-3-yl)-2,2'-Bipyridine Complexes: Synthesis, Characterization, and Remarkable Difference in Luminescent Properties
Kang-Wei Wang; Jing-Lin Chen; Yi-Ming Cheng; Min-Wen Chung; Cheng-Chih Hsieh; Gene-Hsiang Lee; Pi-Tai Chou; Kellen Chen; Yun Chi; Inorganic Chemistry 49 (2010) 1372–1383; doi:10.1021/ic9011313

data_4314744
_publ_section_title
;
 Mono- versus Dinuclear Pt(II)
 6-(5-Trifluoromethyl-Pyrazol-3-yl)-2,2'-Bipyridine Complexes: Synthesis,
 Characterization, and Remarkable Difference in Luminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1372
_journal_page_last               1383
_journal_paper_doi               10.1021/ic9011313
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C46 H51 F9 N10 O4 Pt2 S'
_chemical_formula_weight         1401.21
_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                 109.130(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9608(7)
_cell_length_b                   32.3184(14)
_cell_length_c                   12.8903(6)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.25
_cell_volume                     5494.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega 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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42155
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_correction_T_min  0.3562
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       0.00149(9)
_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   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12614
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+7.5568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                9906
_reflns_number_total             12614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011313_si_001_3.cif
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314744