Silicon(i) chemistry: the NHC-stabilised silicon(i) halides Si2X2(Idipp)2(X = Br, I) and the disilicon(i)-iodido cation [Si2(I)(Idipp)2]+
Arz, Marius I.; Geiß, Daniel; Straßmann, Martin; Schnakenburg, Gregor; Filippou, Alexander C.; Chem. Sci. 6 (2015) 6515–; doi:10.1039/C5SC02681D

data_1529405
_publ_section_title
;
 Silicon(i) chemistry: the NHC-stabilised silicon(i) halides
 Si2X2(Idipp)2(X = Br, I) and the disilicon(i)-iodido cation
 [Si2(I)(Idipp)2]+
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6515
_journal_paper_doi               10.1039/C5SC02681D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C54 H72 I N4 Si2, C24 B F20, C6 H5 F'
_chemical_formula_sum            'C84 H77 B F21 I N4 Si2'
_chemical_formula_weight         1735.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.189(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9019(15)
_cell_length_b                   20.2022(15)
_cell_length_c                   20.2072(15)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.26
_cell_volume                     8020.3(10)
_computing_cell_refinement       'Bruker SAINT 2011/1 (Bruker AXS, 2011)'
_computing_data_collection       'Bruker APEX2 2011/1 (Bruker AXS, 2011)'
_computing_data_reduction        'Bruker SAINT 2011/1 (Bruker AXS, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            113058
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2009/2 (Bruker AXS, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         19365
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                13854
_reflns_number_total             19365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02681d2.cif
_cod_data_source_block           1943f
_cod_depositor_comments
'Adding full bibliography for 1529403--1529405.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1529405