Lewis Acidity of Bis(perfluorocatecholato)silane: Aldehyde Hydrosilylation Catalyzed by a Neutral Silicon Compound.
Liberman-Martin, Allegra L; Bergman, Robert G.; Tilley, T. Don; Journal of the American Chemical Society 137 (2015) 5328–5331; doi:10.1021/jacs.5b02807

data_4129426
_publ_section_title
;
 Lewis Acidity of Bis(perfluorocatecholato)silane: Aldehyde
 Hydrosilylation Catalyzed by a Neutral Silicon Compound.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5328
_journal_page_last               5331
_journal_paper_doi               10.1021/jacs.5b02807
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C18 H18 F9 N3 O4 S Si'
_chemical_formula_weight         571.50
_chemical_name_common            ALM-VI-33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.66
_cell_volume                     2243.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'shelxl-2014 (sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.766
_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  0.0682
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.591
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.7301
_exptl_absorpt_correction_T_min  0.6254
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1160
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_refine_diff_density_max         0.616
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0778p)^2^+1.4355p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8996
_reflns_number_total             11537
_reflns_threshold_expression     'i > 2\s(i)'
_cod_data_source_file            ja5b02807_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_site_adp_type' value 'uani' was changed to 'Uani' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (72 times).

data item '_atom_site_adp_type' value 'uiso' was changed to 'Uiso' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (36 times).

data item '_atom_site_refinement_flags_adp' value 'u' was changed to
'U' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (36 times).

data item '_atom_site_refinement_flags_posn' value 'r' was changed to
'R' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (36 times).

data item '_refine_ls_structure_factor_coef' value 'fsqd' was changed
to 'Fsqd' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2243.7(8)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4129426
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2014-1
_shelx_res_checksum              44295
_shelx_hkl_checksum              88490