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_7717972
_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 O2 S'
_chemical_formula_sum            'C28 H21 Fe N O2 S'
_chemical_formula_weight         491.37
_chemical_name_systematic        phenothiazene
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2j0py6
_audit_creation_date             2023-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                65.762(6)
_cell_angle_beta                 85.809(4)
_cell_angle_gamma                82.170(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5860(4)
_cell_length_b                   11.2456(9)
_cell_length_c                   11.3589(6)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.2120
_cell_measurement_theta_min      3.5700
_cell_volume                     1105.94(13)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.904
_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    -14.00  91.00   1.00   10.00    --   18.33  27.00-105.00  105
  2  \w    -54.00  50.00   1.00   10.00    --   18.33 -27.00  91.00  104
  3  \w    -51.00  53.00   1.00   10.00    --  -19.42  27.00-105.00  104
  4  \w    -92.00  13.00   1.00   10.00    --  -19.42 -27.00  91.00  105
  5  \w     -3.00  87.00   1.00   10.00    --   18.33  57.00 -90.00   90
  6  \w    -15.00  59.00   1.00   10.00    --   18.33 -99.00   0.00   74
  7  \w     37.00  95.00   1.00   10.00    --   18.33-178.00 150.00   58
  8  \w    -54.00  44.00   1.00   10.00    --   18.33 -37.00   0.00   98
  9  \w    -88.00   2.00   1.00   10.00    --  -19.42 -57.00 150.00   90
 10  \w    -49.00  21.00   1.00   10.00    --  -19.42  77.00  30.00   70
 11  \w    -42.00  11.00   1.00   10.00    --  -19.42 -77.00 120.00   53
 12  \w    -42.00  11.00   1.00   10.00    --  -19.42 -77.00  30.00   53
 13  \w    -15.00  37.00   1.00   10.00    --   18.33 -99.00 -90.00   52
 14  \w    -42.00  11.00   1.00   10.00    --  -19.42 -77.00 -60.00   53
;
_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      -0.0700912000
_diffrn_orient_matrix_UB_12      -0.0088157000
_diffrn_orient_matrix_UB_13      0.0235926000
_diffrn_orient_matrix_UB_21      0.0079422000
_diffrn_orient_matrix_UB_22      -0.0623790000
_diffrn_orient_matrix_UB_23      -0.0029113000
_diffrn_orient_matrix_UB_31      0.0245907000
_diffrn_orient_matrix_UB_32      -0.0296977000
_diffrn_orient_matrix_UB_33      0.0642362000
_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  0.1686
_diffrn_reflns_av_unetI/netI     0.1487
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24225
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19377
_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 dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0629P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2776
_reflns_number_total             5450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02821j2.cif
_cod_data_source_block           rm686
_cod_depositor_comments
'Adding full bibliography for 7717967--7717972.cif.'
_cod_database_code               7717972
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H21NO2SFe
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C16(H16), C20(H20), C14(H14), C15(H15), C11(H11), C23(H23),
 C21(H21), C3(H3), C4(H4), C5(H5), C22(H22), C10(H10), C8(H8), C28(H28),
 C27(H27), C24(H24), C26(H26), C9(H9), C25(H25)
;
_shelx_res_checksum              23530
_olex2_submission_original_sample_id rm686
_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 4.874
_oxdiff_exptl_absorpt_empirical_full_min 0.178