4,4',5,5'-Tetracarboxy-2,2'-bipyridine Ru(II) Sensitizers for Dye-Sensitized Solar Cells.
Chou, Chun-Cheng; Hu, Fa-Chun; Wu, Kuan-Lin; Duan, Tainan; Chi, Yun; Liu, Shih-Hung; Lee, Gene-Hsiang; Chou, Pi-Tai; Inorganic chemistry 53 (2014) 8593–8599; doi:10.1021/ic501178f

data_4340534
_publ_section_title
;
 4,4',5,5'-Tetracarboxy-2,2'-bipyridine Ru(II) Sensitizers for
 Dye-Sensitized Solar Cells.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8593
_journal_page_last               8599
_journal_paper_doi               10.1021/ic501178f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C66 H76 F6 N8 O8 Ru S2'
_chemical_formula_weight         1388.54
_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                104.225(3)
_cell_angle_beta                 102.416(3)
_cell_angle_gamma                103.392(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2187(9)
_cell_length_b                   14.5385(11)
_cell_length_c                   18.2800(12)
_cell_measurement_reflns_used    32539
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.15
_cell_volume                     3412.0(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32539
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         11979
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0803P)^2^+3.9993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                7085
_reflns_number_total             11979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501178f_si_002.cif
_cod_data_source_block           ic16534
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340534.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340534