Donor-acceptor cyclopropanes with Lawesson's and Woollins' reagents: formation of bisthiophenes and unprecedented cage-like molecules
Johannes Kaschel; Christian D. Schmidt; Mark Mumby; Daniel Kratzert; Dietmar Stalke; Daniel B. Werz; Chem.Commun. 49 (2013) 4403–; doi:10.1039/c2cc37631h

data_7109238
_publ_section_title
;
 Donor-acceptor cyclopropanes with Lawesson's and Woollins' reagents:
 formation of bisthiophenes and unprecedented cage-like molecules
;
_journal_name_full               Chem.Commun.
_journal_page_first              4403
_journal_paper_doi               10.1039/c2cc37631h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C22 H16 F6 O3 S'
_chemical_formula_sum            'C22 H16 F6 O3 S'
_chemical_formula_weight         474.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 98.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.201(6)
_cell_length_b                   6.588(3)
_cell_length_c                   17.859(6)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.873
_cell_measurement_theta_min      2.306
_cell_volume                     2001.6(13)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2011.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/3'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_exptl_absorpt_correction_T_min  0.8007
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_exptl_absorpt_process_details   SADABS-2008/1
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0643
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+4.3059P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c2cc37631h.txt
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_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.991
_diffrn_reflns_sigmai/neti       0.0244