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_7717970
_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        PhenoSulpho
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pv3
_audit_creation_date             2024-07-15
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-14 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.779(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0450(4)
_cell_length_b                   15.2700(5)
_cell_length_c                   14.1055(4)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.1190
_cell_measurement_theta_min      3.4830
_cell_volume                     2370.72(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-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_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     27.00  52.00   0.50   10.00    --   18.01-146.00 136.00   50
  2  \w     14.00  39.00   0.50   10.00    --   18.01-125.00 -56.00   50
  3  \w    -86.00 -57.00   0.50   10.00    --  -19.26 146.00-171.00   58
  4  \w    -74.00 -49.00   0.50   10.00    --  -19.26 125.00  21.00   50
  5  \w    -49.00  38.00   0.50   10.00    --   18.01 -57.00  90.00  174
  6  \w    -50.00  39.00   0.50   10.00    --   18.01 -57.00 -30.00  178
  7  \w     14.00  87.00   0.50   10.00    --   18.01  57.00-120.00  146
  8  \w    -86.00 -60.00   0.50   10.00    --  -19.26 -77.00  60.00   52
  9  \w    -39.00 -14.00   0.50   10.00    --  -19.26 -81.00  11.12   50
 10  \w    -27.00   3.00   0.50   10.00    --  -19.26 -77.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20172
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.155
_diffrn_reflns_theta_min         3.191
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71807
_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 pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          1.78
_exptl_crystal_size_mid          1.54
_exptl_crystal_size_min          1.35
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0613P)^2^+0.2607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3773
_reflns_number_total             5737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02821j2.cif
_cod_data_source_block           rm677
_cod_depositor_comments
'Adding full bibliography for 7717967--7717972.cif.'
_cod_database_code               7717970
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.431
_shelx_estimated_absorpt_t_min   0.349
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00H(H00H), C00M(H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              12551
_shelx_fab_checksum              18166
_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
;