Ferrocenylethenyl-substituted oxadiazoles with phenolic and nitro anchors as sensitizers in dye sensitized solar cells
Singh, Amita; Kociok-Köhn, Gabriele; Trivedi, Manoj; Chauhan, Ratna; Kumar, Abhinav; Gosavi, Suresh W.; Terashima, Chiaki; Fujishima, Akira; New Journal of Chemistry 43 (2019) 4745–; doi:10.1039/C8NJ06242K

data_7058170
_publ_section_title
;
 Ferrocenylethenyl-substituted oxadiazoles with phenolic and nitro anchors
 as sensitizers in dye sensitized solar cells
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4745
_journal_paper_doi               10.1039/C8NJ06242K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C22 H15 Fe N5 O4'
_chemical_formula_sum            'C22 H15 Fe N5 O4'
_chemical_formula_weight         469.24
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-24 deposited with the CCDC.    2019-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.337(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9928(3)
_cell_length_b                   8.5610(5)
_cell_length_c                   37.157(3)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.3080
_cell_measurement_theta_min      5.6290
_cell_volume                     1905.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_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-2018/1 (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      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 1.000
_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_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            19880
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.667
_diffrn_reflns_theta_max         67.667
_diffrn_reflns_theta_min         4.762
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         19880
_refine_ls_number_restraints     1046
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0939
_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^)+(0.0596P)^2^+1.0192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13640
_reflns_number_total             19880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06242k1.cif
_cod_data_source_block           D4
_cod_depositor_comments
'Adding full bibliography for 7058169--7058170.cif.'
_cod_original_cell_volume        1905.80(19)
_cod_database_code               7058170
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.775
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_oxdiff_exptl_absorpt_empirical_full_max 1.225
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              57134