New heteroleptic 1,2-bis(diphenylphosphino)ethane appended cobalt(iii) ferrocene dithiocarbamates as sensitizers in dye-sensitized solar cells (DSSCs)
Srivastava, Devyani; Singh, Amita; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Ashokkumar, Muthupandian; Kumar, Abhinav; Muddassir, Mohd.; New Journal of Chemistry 47 (2023) 6420–6432; doi:10.1039/D2NJ04736E

data_7062339
_publ_section_title
;
 New heteroleptic 1,2-bis(diphenylphosphino)ethane appended cobalt(iii)
 ferrocene dithiocarbamates as sensitizers in dye-sensitized solar cells
 (DSSCs)
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6420
_journal_page_last               6432
_journal_paper_doi               10.1039/D2NJ04736E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'C54 H56 Co Fe2 N2 O2 P2 S4, 2(F3 P0.50) [+ solvent]'
_chemical_formula_sum            'C54 H56 Co F6 Fe2 N2 O2 P3 S4'
_chemical_formula_weight         1270.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.8702(5)
_cell_length_b                   42.406(2)
_cell_length_c                   33.8869(13)
_cell_measurement_reflns_used    15599
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1550
_cell_measurement_theta_min      3.2700
_cell_volume                     24242.6(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            82910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_min         2.754
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       column
_exptl_crystal_F_000             10432
_exptl_crystal_size_max          0.839
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+772.3531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4348
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04736e2.cif
_cod_data_source_block           e22gkk4_sq
_cod_depositor_comments
'Adding full bibliography for 7062338--7062339.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7062339
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.482
_shelx_estimated_absorpt_t_max   0.895
_oxdiff_exptl_absorpt_empirical_full_min 0.677
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              59068
_shelx_fab_checksum              27173