1,1'-Bis-(diphenylphosphino)ferrocene appended d<sup>8</sup>- and d<sup>10</sup>-configuration based thiosquarates: the molecular and electronic configurational insights into their sensitization and co-sensitization properties for dye sensitized solar cells.
Kushwaha, Aparna; Srivastava, Devyani; Prakash, Om; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Muddassir, Mohd; Kumar, Abhinav; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6818–6829; doi:10.1039/d4dt00151f

data_7715516
_publ_section_title
;
 1,1'-Bis-(diphenylphosphino)ferrocene appended d<sup>8</sup>- and
 d<sup>10</sup>-configuration based thiosquarates: the molecular and
 electronic configurational insights into their sensitization and
 co-sensitization properties for dye sensitized solar cells.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6818
_journal_page_last               6829
_journal_paper_doi               10.1039/d4dt00151f
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H38 Fe Ni O6 P2 S2 [+ solvent]'
_chemical_formula_sum            'C46 H38 Fe Ni O6 P2 S2'
_chemical_formula_weight         927.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-18 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.294(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1465(3)
_cell_length_b                   43.3899(11)
_cell_length_c                   11.3765(6)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4400
_cell_measurement_theta_min      4.9200
_cell_volume                     4442.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (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-2019/2 (Sheldrick, 2019)
 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 1.000
_diffrn_measured_fraction_theta_max 0.963
_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  0.0677
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14356
_diffrn_reflns_point_group_measured_fraction_full 0.673
_diffrn_reflns_point_group_measured_fraction_max 0.639
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.576
_diffrn_reflns_theta_min         4.075
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57311
_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            dark-orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 1055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         5815
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.322
_reflns_Friedel_fraction_full    0.345
_reflns_Friedel_fraction_max     0.312
_reflns_number_gt                5006
_reflns_number_total             5815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00151f2.cif
_cod_data_source_block           s23gkk3_sq
_cod_depositor_comments          'Adding full bibliography for 7715516.cif.'
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               7715516
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.273
_shelx_estimated_absorpt_t_max   0.854
_oxdiff_exptl_absorpt_empirical_full_min 0.463
_oxdiff_exptl_absorpt_empirical_full_max 3.096
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              62186
_shelx_fab_checksum              81378