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_7717969
_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        paraphenothiazene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pr0
_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                90
_cell_angle_beta                 104.564(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5069(4)
_cell_length_b                   11.4203(4)
_cell_length_c                   13.8306(4)
_cell_measurement_reflns_used    10505
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.9580
_cell_measurement_theta_min      3.5100
_cell_volume                     2217.73(12)
_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  'olex2.refine 1.5 (Bourhis et al., 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 0.998
_diffrn_measured_fraction_theta_max 0.922
_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     19.00  44.00   0.50   14.00    --   18.33-129.00 135.00   50
  2  \w     25.00  50.00   0.50   14.00    --   18.33-140.00 -37.00   50
  3  \w    -75.00 -50.00   0.50   14.00    --  -19.42 129.00-151.00   50
  4  \w    -85.00 -60.00   0.50   14.00    --  -19.42 140.00  21.00   50
  5  \w    -39.00 -13.00   0.50   14.00    --   18.33 -77.00 -60.00   52
  6  \w    -34.00  62.00   0.50   14.00    --   18.33 -19.00 -30.00  192
  7  \w     -7.00  91.00   0.50   14.00    --   18.33  37.00-180.00  196
  8  \w     10.00  37.00   0.50   14.00    --   18.33 -77.00 -60.00   54
  9  \w     60.00  94.00   0.50   14.00    --   18.33 178.00  90.00   68
 10  \w     40.00  91.00   0.50   14.00    --   18.33 178.00  60.00  102
 11  \w     60.00  85.00   0.50   14.00    --   18.33 178.00 120.00   50
 12  \w     49.00  94.00   0.50   14.00    --   18.33 178.00 -30.00   90
 13  \w    -32.00  10.00   0.50   14.00    --  -19.42 -77.00   0.00   84
 14  \w     -6.00  19.00   0.50   14.00    --  -19.42  77.00  90.00   50
 15  \w    -14.00  11.00   0.50   14.00    --  -19.42 -77.00 120.00   50
 16  \w    -25.00   0.00   0.50   14.00    --  -19.42  77.00 -90.00   50
;
_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      0.0247640000
_diffrn_orient_matrix_UB_12      0.0540683000
_diffrn_orient_matrix_UB_13      0.0082503000
_diffrn_orient_matrix_UB_21      -0.0419617000
_diffrn_orient_matrix_UB_22      0.0282847000
_diffrn_orient_matrix_UB_23      0.0053987000
_diffrn_orient_matrix_UB_31      0.0132861000
_diffrn_orient_matrix_UB_32      -0.0114853000
_diffrn_orient_matrix_UB_33      0.0520740000
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.313
_diffrn_reflns_theta_min         3.406
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67071
_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 red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+1.2293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4401
_reflns_number_total             5600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02821j2.cif
_cod_data_source_block           rm683
_cod_depositor_comments
'Adding full bibliography for 7717967--7717972.cif.'
_cod_database_code               7717969
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C23(H23), C20(H20), C22(H22), C18(H18), C21(H21),
 C11(H11), C17(H17), C2(H2), C8(H8), C9(H9), C10(H10), C5(H5), C4(H4), C3(H3),
 C26(H26), C27(H27), C25(H25), C28(H28), C24(H24)
;
_shelx_res_checksum              837
_olex2_submission_original_sample_id rm683
_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 2.992
_oxdiff_exptl_absorpt_empirical_full_min 0.327