#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006983
loop_
_publ_author_name
'Friesen, Dawn M.'
'Bowles, Owen J.'
'McDonald, Robert'
'Rosenberg, Lisa'
_publ_section_title
;
 Tuning "kappticity" of tripodal ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2671
_journal_page_last               2682
_journal_paper_doi               10.1039/b516127d
_journal_year                    2006
_chemical_formula_moiety         'C8 H21 Br3 Si3'
_chemical_formula_sum            'C8 H21 Br3 Si3'
_chemical_formula_weight         441.25
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.3209(9)
_cell_length_b                   9.3209(9)
_cell_length_c                   11.143(2)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.992
_cell_measurement_theta_min      2.523
_cell_volume                     838.39(19)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3156
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.404
_exptl_absorpt_correction_T_max  0.3838
_exptl_absorpt_correction_T_min  0.0591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0155(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0174P)²+0.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                519
_reflns_number_total             608
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b516127d.txt
_cod_data_source_block           6b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        838.4(2)
_cod_database_code               7006983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.38480(5) 0.45728(5) 0.2500 0.0659(2) Uani 1 2 d S . .
Si Si 0.44495(11) 0.24979(11) 0.2500 0.0381(3) Uani 1 2 d S . .
C1 C 0.6667 0.3333 0.3039(7) 0.0278(15) Uani 0.50 3 d SP . .
C2 C 0.6667 0.3333 0.4454(7) 0.051(2) Uani 0.50 3 d SP . .
H2 H 0.5961 0.2200 0.4747 0.061 Uiso 0.50 1 calc PR . .
C3 C 0.2905(8) 0.0944(7) 0.3595(7) 0.0642(18) Uani 0.50 1 d P . .
H3A H 0.3201 0.1382 0.4413 0.077 Uiso 0.50 1 calc PR . .
H3B H 0.2921 -0.0097 0.3537 0.077 Uiso 0.50 1 calc PR . .
H3C H 0.1793 0.0742 0.3403 0.077 Uiso 0.50 1 calc PR . .
C4 C 0.4019(9) 0.1787(9) 0.0957(6) 0.0649(17) Uani 0.50 1 d P . .
H4A H 0.4854 0.2634 0.0429 0.078 Uiso 0.50 1 calc PR . .
H4B H 0.2918 0.1585 0.0730 0.078 Uiso 0.50 1 calc PR . .
H4C H 0.4054 0.0758 0.0878 0.078 Uiso 0.50 1 calc PR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br 0.0459(3) 0.0515(3) 0.1131(5) 0.000 0.000 0.0340(2)
Si 0.0286(5) 0.0345(5) 0.0499(6) 0.000 0.000 0.0148(4)
C1 0.028(2) 0.028(2) 0.028(3) 0.000 0.000 0.0138(10)
C2 0.060(4) 0.060(4) 0.031(4) 0.000 0.000 0.0301(18)
C3 0.041(3) 0.041(3) 0.102(5) 0.009(3) 0.025(4) 0.014(3)
C4 0.060(4) 0.067(4) 0.069(4) -0.023(4) -0.034(3) 0.034(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si C3 112.8(4) . . ?
C4 Si C1 116.4(3) . . ?
C3 Si C1 111.4(3) . . ?
C4 Si Br 102.0(2) . . ?
C3 Si Br 103.60(18) . . ?
C1 Si Br 109.38(5) . . ?
C2 C1 Si 108.4(2) . 3_655 ?
C2 C1 Si 108.4(2) . 5_665 ?
Si C1 Si 110.6(2) 3_655 5_665 ?
C2 C1 Si 108.4(2) . . ?
Si C1 Si 110.6(2) 3_655 . ?
Si C1 Si 110.6(2) 5_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Si 2.2670(10) . ?
Si C4 1.814(7) . ?
Si C3 1.890(6) . ?
Si C1 1.905(2) . ?
C1 C2 1.577(11) . ?
C1 Si 1.905(2) 3_655 ?
C1 Si 1.905(2) 5_665 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Si C1 C2 -161.8(3) . . . . ?
C3 Si C1 C2 -30.6(2) . . . . ?
Br Si C1 C2 83.29(8) . . . . ?
C4 Si C1 Si -43.2(4) . . . 3_655 ?
C3 Si C1 Si 88.0(4) . . . 3_655 ?
Br Si C1 Si -158.08(19) . . . 3_655 ?
C4 Si C1 Si 79.5(4) . . . 5_665 ?
C3 Si C1 Si -149.3(3) . . . 5_665 ?
Br Si C1 Si -35.3(3) . . . 5_665 ?
