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_7712358
_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(C30 H21 F3 Fe N5 O3 S), 2(C F3 O3 S), C4 H10 O'
_chemical_formula_sum            'C66 H52 F12 Fe2 N10 O13 S4'
_chemical_formula_weight         1661.11
_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
_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                 98.60(3)
_cell_angle_gamma                90
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_cell_length_b                   12.900(3)
_cell_length_c                   19.623(4)
_cell_measurement_reflns_used    51213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.87
_cell_measurement_theta_min      2.10
_cell_volume                     3551.9(14)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'STOE STADIVARI'
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_diffrn_reflns_theta_max         33.830
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'Genix Mo'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
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_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^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6043
_reflns_number_total             13495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03456e2.cif
_cod_data_source_block           '[LFe(OTf)(MeCN)](OTf)x0_5Et2O'
_cod_depositor_comments
'Adding full bibliography for 7712357--7712358.cif.'
_cod_original_cell_volume        3551.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712358
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              49144
_shelx_hkl_checksum              4153
_shelx_fab_checksum              1096