Synthesis, Structure, and Properties of [Pt(II)(diimine)(dithiolate)] Dyes with 3,3'-, 4,4'-, and 5,5'-Disubstituted Bipyridyl: Applications in Dye-Sensitized Solar Cells
Geary, Elaine A. M.; Yellowlees, Lesley J.; Jack, Lorna A.; Oswald, Iain D. H.; Parsons, Simon; Hirata, Narukuni; Durrant, James R.; Robertson, Neil; Inorganic Chemistry 44 (2005) 242–250; doi:10.1021/ic048799t

data_4308380
_publ_section_title
;
 Synthesis, Structure, and Properties of [Pt(II)(diimine)(dithiolate)] Dyes
 with 3,3'-, 4,4'-, and 5,5'-Disubstituted Bipyridyl: Applications in
 Dye-Sensitized Solar Cells
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              242
_journal_page_last               250
_journal_paper_doi               10.1021/ic048799t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C22 H19 N5 O4 Pt1 S2 '
_chemical_formula_sum            'C22 H19 N5 O4 Pt S2'
_chemical_formula_weight         676.65
_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
_audit_creation_date             04-05-28
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 100.815(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7735(15)
_cell_length_b                   21.632(2)
_cell_length_c                   7.5450(7)
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2368.4(4)
_computing_cell_refinement
; 
 SAINT (Siemens ,1995) 
;
_computing_data_collection
; 
 SMART (Siemens, 1993) 
;
_computing_data_reduction
; 
 SAINT (Siemens ,1995) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type
; 
Bruker SMART 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21845
_diffrn_reflns_theta_full        27.051
_diffrn_reflns_theta_max         28.778
_diffrn_reflns_theta_min         1.403
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Siemens, 1996) 
;
_exptl_crystal_colour            ' purple '
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.91
_refine_diff_density_min         -4.03
_refine_ls_extinction_coef       22(8)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0402
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000632
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.89 1.09 1.19 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0902
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0751
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                3856
_reflns_number_total             5694
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ic048799tsi20040830_091352.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C22 H19 N5 O4 Pt1 S2 '
_cod_database_code               4308380