Photosensitizing activity of ferrocenyl bearing Ni(ii) and Cu(ii) dithiocarbamates in dye sensitized TiO2 solar cells.
Singh, Vikram; Chauhan, Ratna; Gupta, Ajit N.; Kumar, Vinod; Drew, Michael G. B.; Bahadur, Lal; Singh, Nanhai; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4752–4761; doi:10.1039/c3dt52142g

data_7028700
_publ_section_title
;
 Photosensitizing activity of ferrocenyl bearing Ni(ii) and Cu(ii)
 dithiocarbamates in dye sensitized TiO2 solar cells.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4752
_journal_page_last               4761
_journal_paper_doi               10.1039/c3dt52142g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C34 H32 Fe2 N2 Ni O2 S4'
_chemical_formula_weight         799.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
_cell_length_a                   23.4140(11)
_cell_length_b                   23.414(5)
_cell_length_c                   5.832(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3197(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1277
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20378
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.776
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                2064
_reflns_number_total             3980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52142g.txt
_cod_data_source_block           x
_cod_depositor_comments
;

2018-09-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum
'C22.67 H21.33 Fe1.33 N1.33 Ni0.67 O1.33 S2.67'
_cod_original_formula_weight         532.84
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028700