Ferrocenyl-Functionalized Phenothiazine Conjugates: Structure-Property Relationship and Electrochemical Energy Storage Studies
Misra, Rajneesh; Gupta, Deeksha; Tewari, Nikhil; Kandpal, Vivak; Singh, Prabal Pratap; New Journal of Chemistry  (2025) –; doi:10.1039/D5NJ04004C

data_7064134
_publ_section_title
;
 Ferrocenyl-Functionalized Phenothiazine Conjugates: Structure-Property
 Relationship and Electrochemical Energy Storage Studies
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ04004C
_journal_year                    2025
_chemical_formula_moiety         'C34 H25 Fe N S'
_chemical_formula_sum            'C34 H25 Fe N S'
_chemical_formula_weight         535.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-24 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.7940(10)
_cell_angle_beta                 77.6050(10)
_cell_angle_gamma                85.9100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.66270(10)
_cell_length_b                   9.70060(10)
_cell_length_c                   14.0506(2)
_cell_measurement_reflns_used    19172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5260
_cell_measurement_theta_min      2.1200
_cell_volume                     1268.82(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -11.00  79.00   0.50    5.00    --   10.55  57.00  60.00  180
  2  \w    -15.00  48.00   0.50    5.00    --   10.55-102.00 -47.00  126
  3  \w    -23.00  46.00   0.50    5.00    --   10.55 -99.00 -60.00  138
  4  \w    -23.00  46.00   0.50    5.00    --   10.55 -99.00-120.00  138
  5  \w    -23.00  46.00   0.50    5.00    --   10.55 -99.00-180.00  138
  6  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 -90.00   94
  7  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00-150.00   94
  8  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00   0.00   94
  9  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00  60.00   94
 10  \w     12.00  61.00   0.50    5.00    --   10.55-125.00 120.00   98
 11  \w     12.00  61.00   0.50    5.00    --   10.55-125.00 150.00   98
 12  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 120.00   94
 13  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00  30.00   94
 14  \w    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 150.00   94
 15  \w    -62.00   5.00   0.50    5.00    --   10.55 -19.00   0.00  134
 16  \w    -62.00   5.00   0.50    5.00    --   10.55 -19.00-120.00  134
 17  \w    -26.00  55.00   0.50    5.00    --  -11.09  37.00-180.00  162
 18  \w    -56.00  21.00   0.50    5.00    --   10.55 -37.00 -90.00  154
 19  \w    -58.00  38.00   0.50    5.00    --   10.55 -77.00 -30.00  192
 20  \w    -58.00  38.00   0.50    5.00    --   10.55 -77.00   0.00  192
 21  \w    -56.00  21.00   0.50    5.00    --   10.55 -37.00-150.00  154
 22  \w    -77.00   4.00   0.50    5.00    --  -11.09 -37.00  30.00  162
 23  \w    -62.00   5.00   0.50    5.00    --   10.55 -19.00  60.00  134
 24  \w    -77.00   4.00   0.50    5.00    --  -11.09 -37.00 150.00  162
 25  \w    -77.00   4.00   0.50    5.00    --  -11.09 -37.00 120.00  162
 26  \w    -83.00   5.00   0.50    5.00    --  -11.09 -19.00  30.00  176
 27  \w    -77.00 -48.00   0.50    5.00    --  -11.09 -37.00-120.00   58
 28  \w    -83.00   5.00   0.50    5.00    --  -11.09 -19.00 -60.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027260000
_diffrn_orient_matrix_UB_12      -0.0241917000
_diffrn_orient_matrix_UB_13      0.0499724000
_diffrn_orient_matrix_UB_21      -0.0556796000
_diffrn_orient_matrix_UB_22      -0.0455926000
_diffrn_orient_matrix_UB_23      0.0035018000
_diffrn_orient_matrix_UB_31      0.0504912000
_diffrn_orient_matrix_UB_32      -0.0532070000
_diffrn_orient_matrix_UB_33      -0.0149078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.377
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.3143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4207
_reflns_number_total             5493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04004c2.cif
_cod_data_source_block           dg4
_cod_database_code               7064134
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C68 H50 Fe2 N2 S2 '
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
;
_shelx_res_checksum              90958
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.681