Formation of an NHC-Stabilized Heterocyclic Housane and its Isomerization into a Cyclopentenyl Anion Analogue
Guddorf, Benedikt J.; Mück-Lichtenfeld, Christian; Hepp, Alexander; Lips, Felicitas; Chemical Communications  (2019) –; doi:10.1039/C9CC07109A

data_7124251
_publ_section_title
;
 Formation of an NHC-Stabilized Heterocyclic Housane and its Isomerization
 into a Cyclopentenyl Anion Analogue
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07109A
_journal_year                    2019
_chemical_formula_sum            'C64 H88 N2 O6 P Si3 W'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-10 deposited with the CCDC.    2019-09-27 downloaded from the CCDC.
;
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_cell_angle_gamma                70.621(2)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.34
_cell_volume                     3409.9(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_exptl_absorpt_correction_T_max  0.7455
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.478
_refine_diff_density_max         1.828
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_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         14787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0335P)^2^+5.8559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           fl190315sq1
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76368
_shelx_fab_checksum              26623