Influence of the catalyst structure in the cycloaddition of isocyanates to oxiranes promoted by tetraarylstibonium cations.
Yang, Mengxi; Pati, Nilanjana; Bélanger-Chabot, Guillaume; Hirai, Masato; Gabbaï, François P; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11843–11850; doi:10.1039/c8dt00702k

data_7045905
_publ_section_title
;
 Influence of the catalyst structure in the cycloaddition of isocyanates
 to oxiranes promoted by tetraarylstibonium cations.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11843
_journal_page_last               11850
_journal_paper_doi               10.1039/c8dt00702k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 F20 Sb, Cl6 Sb'
_chemical_formula_sum            'C24 Cl6 F20 Sb2'
_chemical_formula_weight         1124.44
_chemical_name_common            stibonium
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2017-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-02-20 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.456(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.482(4)
_cell_length_b                   21.716(5)
_cell_length_c                   19.115(4)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      24.4694
_cell_measurement_theta_min      2.3172
_cell_volume                     6497(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            159165
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.19
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism/needle'
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.346
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.143(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1874
_refine_ls_number_reflns         39702
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                28751
_reflns_number_total             39702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00702k2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7045904--7045908.cif.'
_cod_original_cell_volume        6497.(3)
_cod_database_code               7045905
_olex2_refinement_description
;
;
_shelx_res_checksum              56872
_olex2_submission_special_instructions 'No special instructions were received'