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_7717967
_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         459.40
_chemical_name_systematic        Phenothiazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pqz
_audit_creation_date             2023-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3068(4)
_cell_length_b                   13.9523(2)
_cell_length_c                   19.3646(5)
_cell_measurement_reflns_used    10174
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9250
_cell_measurement_theta_min      3.5660
_cell_volume                     4261.14(17)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9066
_diffrn_measured_fraction_theta_max 0.9028
_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    -13.00  59.00   0.75   20.00    --   18.01-107.00 -89.00   96
  2  \w    -65.00 -38.75   0.75   20.00    --  -19.26 107.00   8.00   35
  3  \w     35.00  91.25   0.75   20.00    --   18.01 178.00 -90.00   75
  4  \w    -45.00 -18.00   0.75   20.00    --   18.01 -37.00-120.00   36
  5  \w    -51.00  38.25   0.75   20.00    --   18.01 -57.00 -30.00  119
  6  \w      8.00  75.50   0.75   20.00    --   18.01  37.00 150.00   90
  7  \w    -52.00  35.00   0.75   20.00    --   18.01 -37.00   0.00  116
  8  \w     37.00  69.25   0.75   20.00    --   18.01 178.00   0.00   43
  9  \w     14.00  49.25   0.75   20.00    --  -19.26-145.00 -99.38   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42362
_diffrn_reflns_theta_full        29.1471
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06991
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4321
_exptl_crystal_description       block
_exptl_crystal_F_000             1908.3972
_exptl_crystal_size_max          1.32
_exptl_crystal_size_mid          1.25
_exptl_crystal_size_min          1.02
_refine_diff_density_max         0.5974
_refine_diff_density_min         -0.6994
_refine_diff_density_rms         0.1264
_refine_ls_d_res_high            0.7296
_refine_ls_d_res_low             6.9627
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0723
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+2.6888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -21
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -14
_reflns_number_gt                6162
_reflns_number_total             10390
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02821j2.cif
_cod_data_source_block           n_1
_cod_depositor_comments
'Adding full bibliography for 7717967--7717972.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7717967
_olex2_refinement_description
;
;
_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
;