The synthesis and structures of 1,1'-bis(sulfonyl)ferrocene derivatives.
Chanawanno, Kullapa; Holstrom, Cole; Crandall, Laura A.; Dodge, Henry; Nemykin, Victor N.; Herrick, Richard S.; Ziegler, Christopher J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14320–14326; doi:10.1039/c6dt02669a

data_7040307
_publ_section_title
;
 The synthesis and structures of 1,1'-bis(sulfonyl)ferrocene derivatives.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14320
_journal_page_last               14326
_journal_paper_doi               10.1039/c6dt02669a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C10 H16 Fe N2 O6 S2'
_chemical_formula_sum            'C10 H16 Fe N2 O6 S2'
_chemical_formula_weight         380.22
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.134(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8760(6)
_cell_length_b                   5.5764(3)
_cell_length_c                   12.5720(7)
_cell_measurement_reflns_used    3660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.56
_cell_volume                     679.34(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_number            1212
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         11.999
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.378137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
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_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.202
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_refine_diff_density_min         -0.891
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1212
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_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1000P)^2^+0.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                915
_reflns_number_total             1212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02669a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040307--7040318.cif.
;
_cod_database_code               7040307
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              50277