Synthesis and Structure of the First Bridgehead Silylium Ion
Wehmschulte, Rudolf J.; Laali, Kenneth K.; Borosky, Gabriela L.; Powell, Douglas R.; Organometallics 33 (2014) 2146–; doi:10.1021/om5003792

data_4083139
_publ_section_title
;
 Synthesis and Structure of the First Bridgehead Silylium Ion
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2146
_journal_paper_doi               10.1021/om5003792
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C H B11 Cl11, C16 H21 D8 Si4, 2(C7 D8)'
_chemical_formula_sum            'C31 H22 B11 Cl11 D24 Si4'
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_space_group_name_Hall           '-P 1'
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_cell_volume                     2424.9(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.741
_exptl_absorpt_coefficient_mu    0.755
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1060
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
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_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0530P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9514
_reflns_number_total             12038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5003792_si_002.cif
_cod_data_source_block           13179
_cod_depositor_comments
;Adding full bibliography for 4083139.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4083139
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_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-3
_shelx_res_checksum              14160
_shelx_hkl_checksum              42995