Design, synthesis, and redox properties of ferrocene-functionalized phenothiazine and phenothiazine sulfone isomers.
Tiwari, Nikhil Ji; Misra, Rajneesh; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4366–4379; doi:10.1039/d4dt02821j

data_7717971
_publ_section_title
;
 Design, synthesis, and redox properties of ferrocene-functionalized
 phenothiazine and phenothiazine sulfone isomers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4366
_journal_page_last               4379
_journal_paper_doi               10.1039/d4dt02821j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H21 Fe N S'
_chemical_formula_sum            'C28 H21 Fe N S'
_chemical_formula_weight         459.37
_chemical_name_systematic        PhenoThia
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2j0ps1
_audit_creation_date             2023-02-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.663(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6760(3)
_cell_length_b                   10.4925(3)
_cell_length_c                   13.5049(6)
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.3700
_cell_measurement_theta_min      3.9140
_cell_volume                     1061.23(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.865
_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    -52.00  36.00   1.00   35.00    --   18.09 -16.00 -23.00   88
  2  \w      6.00  31.00   1.00   35.00    --   18.09  16.00 145.00   25
  3  \w    -55.00 -30.00   1.00   35.00    --  -19.42 -16.00 -23.00   25
  4  \w      0.00  26.00   1.00   35.00    --  -19.42  16.00 145.00   26
  5  \w     -3.00  87.00   1.00   35.00    --   18.09  57.00 -30.00   90
  6  \w     69.00  94.00   1.00   35.00    --   18.09 178.00   0.00   25
  7  \w    -20.00  59.00   1.00   35.00    --   18.09 -99.00  90.00   79
  8  \w     -6.00  19.00   1.00   35.00    --   18.09 -77.00  90.00   25
  9  \w     35.00  60.00   1.00   35.00    --   18.09 -99.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0760502000
_diffrn_orient_matrix_UB_12      -0.0056146000
_diffrn_orient_matrix_UB_13      -0.0404914000
_diffrn_orient_matrix_UB_21      -0.0530531000
_diffrn_orient_matrix_UB_22      -0.0157440000
_diffrn_orient_matrix_UB_23      0.0351337000
_diffrn_orient_matrix_UB_31      -0.0192377000
_diffrn_orient_matrix_UB_32      0.0655029000
_diffrn_orient_matrix_UB_33      0.0049790000
_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  0.1301
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8197
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_min         3.092
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          1.35
_exptl_crystal_size_mid          1.17
_exptl_crystal_size_min          1.1
_refine_diff_density_max         0.555
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.642
_reflns_number_gt                2955
_reflns_number_total             4388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02821j2.cif
_cod_data_source_block           rm-676
_cod_depositor_comments
'Adding full bibliography for 7717967--7717972.cif.'
_cod_database_code               7717971
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H21FeNS
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D),
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V)
;
_shelx_res_checksum              96660
_olex2_submission_original_sample_id RM676
_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 3.783
_oxdiff_exptl_absorpt_empirical_full_min 0.202