Efficient phenylmercury(II) methylferrocenyldithiocarbamate functionalized dye-sensitized solar cells.
Singh, Vikram; Chauhan, Ratna; Kumar, Abhinav; Bahadur, Lal; Singh, Nanhai; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9779–9788; doi:10.1039/c0dt00575d

data_7026662
_publ_section_title
;
 Efficient phenylmercury(II) methylferrocenyldithiocarbamate
 functionalized dye-sensitized solar cells.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9779
_journal_page_last               9788
_journal_paper_doi               10.1039/c0dt00575d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C24 H22 Fe Hg N2 S2'
_chemical_formula_weight         659.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   13.168(5)
_cell_length_b                   9.877(5)
_cell_length_c                   33.294(5)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9051
_cell_measurement_theta_min      2.0565
_cell_volume                     4330(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    7.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         3.480
_refine_diff_density_min         -3.032
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0766
_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^)+(0.0839P)^2^+110.5256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                3596
_reflns_number_total             5058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00575d.txt
_cod_data_source_block           1
_cod_database_code               7026662