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_7062338
_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         'C64 H58 Co Fe2 N2 P2 S4, F6 P'
_chemical_formula_sum            'C64 H58 Co F6 Fe2 N2 P3 S4'
_chemical_formula_weight         1360.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 93.1459(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.86786(12)
_cell_length_b                   34.4858(6)
_cell_length_c                   16.0310(3)
_cell_measurement_reflns_used    17375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7870
_cell_measurement_theta_min      4.7300
_cell_volume                     5999.15(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.066
_diffrn_reflns_theta_min         3.768
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         11924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+6.7392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10171
_reflns_number_total             11924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04736e2.cif
_cod_data_source_block           s22gkk3
_cod_depositor_comments
'Adding full bibliography for 7062338--7062339.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062338
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.163
_shelx_estimated_absorpt_t_max   0.552
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_oxdiff_exptl_absorpt_empirical_full_max 1.845
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              20663