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_2312653
_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
;
1,2-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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8964(2)
_cell_length_b                   12.9064(3)
_cell_length_c                   11.0124(3)
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.4727
_cell_measurement_theta_min      4.9918
_cell_volume                     1058.16(5)
_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
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.157
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1876 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0320P)^2^+0.2017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                4393
_reflns_number_total             4815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ux3008.cif
_cod_data_source_block           comp_2a
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312653
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              49224
_shelx_res_checksum              74148