Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.
Blockhaus, Tobias; Sünkel, Karlheinz; Acta crystallographica. Section C, Structural chemistry 80 (2024) 716–727; doi:10.1107/S2053229624009318

data_2312654
_publ_section_title
;
 Molecular and crystal structures of six poly(arylsulfinyl)- and
 poly(arylsulfanyl)ferrocenes.
;
_journal_coeditor_code           UX3008
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              716
_journal_page_last               727
_journal_paper_doi               10.1107/S2053229624009318
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Fe (C5 H5) (C19 H17 O2 S2)]'
_chemical_formula_moiety         'C24 H22 Fe O2 S2'
_chemical_formula_sum            'C24 H22 Fe O2 S2'
_chemical_formula_weight         462.38
_chemical_name_systematic
;
1,3-Bis[(4-methylbenzene)sulfinyl]ferrocene
;
_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_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 95.995(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1882(10)
_cell_length_b                   6.0383(4)
_cell_length_c                   20.4271(12)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2658
_cell_measurement_theta_min      2.9501
_cell_volume                     2108.5(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.680
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3063 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0371P)^2^+0.8351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                8415
_reflns_number_total             10422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ux3008.cif
_cod_data_source_block           compd_2b
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312654
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              60624
_shelx_res_checksum              65143