Crystal structure of hexakis(N,N-dimethylformamide-O)silicon(IV) tris (tribromide) chloride, [Si{(CH~3~)~2~NCHO}~6~][Br~3~]~3~Cl
A. Bekaert; P. Lemoine; J. D. Brion; B. Viossat; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 425–426; doi:

data_8101810
_publ_section_title
;
Crystal structure of hexakis(N,N-dimethylformamide-O)silicon(IV) tris
(tribromide) chloride, [Si{(CH~3~)~2~NCHO}~6~][Br~3~]~3~Cl
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C18 H42 Br9 Cl N6 O6 Si'
_chemical_formula_weight         1221.30
_chemical_name_systematic
;
hexakis(N,N-dimethylformamide-O)silicon(IV) tris(tri-bromide) chloride
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.496(3)
_cell_length_b                   18.496(3)
_cell_length_c                   9.939(2)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.54
_cell_volume                     2944.6(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_molecular_graphics    'CAMERON [9]'
_computing_publication_material  'WinGX - Version 1.63.02 [10]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [8]'
_computing_structure_solution    'SIR92 [7]'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       omega/phi
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5896
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    9.326
_exptl_absorpt_correction_T_max  0.2651
_exptl_absorpt_correction_T_min  0.1189
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_meas      2.08(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.295
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.451
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                1000
_reflns_number_total             1123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1572.cff
_cod_data_source_block           hv48
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               8101810