Reactions of Alkenes and Alkynes with an Acyclic Silylene and Heavier Tetrylenes under Ambient Conditions
Lips, Felicitas; Mansikkamäki, Akseli; Fettinger, James C.; Tuononen, Heikki M.; Power, Philip P.; Organometallics 33 (2014) 6253–; doi:10.1021/om500947x

data_4084498
_publ_section_title
;
 Reactions of Alkenes and Alkynes with an Acyclic Silylene and Heavier
 Tetrylenes under Ambient Conditions
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6253
_journal_paper_doi               10.1021/om500947x
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         '[C68 H80 S2 Si][C7 H8]0.5'
_chemical_formula_sum            'C71.5 H84 S2 Si'
_chemical_formula_weight         1035.59
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   17.5356(7)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.28
_cell_measurement_theta_min      7.97
_cell_volume                     6078.1(4)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10634
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.129
_diffrn_reflns_theta_min         7.964
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       Plate
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_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5628
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0635P)^2^+3.4350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4830
_reflns_number_total             5628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500947x_si_002.cif
_cod_data_source_block           FL125TW24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4084498--4084500.cif.
;
_cod_original_formula_sum        'C71.50 H84 S2 Si'
_cod_database_code               4084498
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.917
_shelxl_version_number           2013-4
_shelx_res_checksum              44767
_shelx_hkl_checksum              13624