From ferrocene to decasubstituted enantiopure ferrocene-1,1'-disulfoxide derivatives.
Wen, Min; Erb, William; Mongin, Florence; Hurvois, Jean-Pierre; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Blot, Marielle; Roisnel, Thierry; Dalton transactions (Cambridge, England : 2003) 52 (2023) 3725–3737; doi:10.1039/d2dt03456e

data_7712357
_publ_section_title
;
 From ferrocene to decasubstituted enantiopure ferrocene-1,1'-disulfoxide
 derivatives.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3725
_journal_page_last               3737
_journal_paper_doi               10.1039/d2dt03456e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'2(C31 H24 Fe N6), 4(C F3 O3 S), C4 H10 O, 2(C2 H3 N)'
_chemical_formula_sum            'C74 H64 F12 Fe2 N14 O13 S4'
_chemical_formula_weight         1825.33
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.432(2)
_cell_angle_gamma                90
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_cell_length_c                   14.980(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.40
_cell_volume                     3954.5(9)
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_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
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_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            54195
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         1.861
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
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_refine_diff_density_rms         0.083
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0589P)^2^+3.2128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7316
_reflns_number_total             9892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03456e2.cif
_cod_data_source_block           '[LFe(MeCN)2](OTf)2_MeCN_0_5Et2O'
_cod_depositor_comments
'Adding full bibliography for 7712357--7712358.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712357
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              97068
_shelx_hkl_checksum              22885