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_1529403
_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 Br2 N4 Si2, 0.5(C6 H14)'
_chemical_formula_sum            'C57 H79 Br2 N4 Si2'
_chemical_formula_weight         1036.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 125.774(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.860(2)
_cell_length_b                   15.6626(9)
_cell_length_c                   22.7308(17)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.83
_cell_volume                     11224.8(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56069
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS 2009/2 (Bruker AXS, 2009)
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11020
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0392P)^2^+13.9415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                7421
_reflns_number_total             11020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02681d2.cif
_cod_data_source_block           Greg1595f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529403--1529405.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1529403