From ferrocene to fluorine-containing penta-substituted derivatives and all points in-between; or, how to increase the available chemical space.
Tazi, Mehdi; Erb, William; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence; Low, Paul J.; Organic & biomolecular chemistry 17 (2019) 9352–9359; doi:10.1039/c9ob01885a

data_7157128
_publ_section_title
;
 From ferrocene to fluorine-containing penta-substituted derivatives and
 all points in-between; or, how to increase the available chemical space.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9352
_journal_page_last               9359
_journal_paper_doi               10.1039/c9ob01885a
_journal_volume                  17
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C13 H16 Br F Fe Si'
_chemical_formula_sum            'C13 H16 Br F Fe Si'
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_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   geom
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_audit_creation_method           'SHELXL-2018_3, CRYSCALC (Oct. 2018)'
_audit_update_record
;
2019-07-08 deposited with the CCDC.    2019-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
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_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.083
_exptl_absorpt_coefficient_mu    3.871
_exptl_absorpt_correction_T_max  0.279
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
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_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.769
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0374P)^2^+1.8147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0916
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_reflns_number_gt                4636
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           4s-Br_MT299A
_cod_depositor_comments
'Adding full bibliography for 7157127--7157141.cif.'
_cod_database_code               7157128
_shelx_res_checksum              26674
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