#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007103.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_7007103
loop_
_publ_author_name
'Fox, Mark A.'
'Cameron, Audrey M.'
'Low, Paul J.'
'Paterson, Michael A. J.'
'Batsanov, Andrei S.'
'Goeta, Andrés E'
'Rankin, David W. H.'
'Robertson, Heather E.'
'Schirlin, Julien T.'
_publ_section_title
;
 Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3544
_journal_page_last               3560
_journal_paper_doi               10.1039/b517538k
_journal_year                    2006
_chemical_formula_moiety         'C12 H28 B10 Si2'
_chemical_formula_sum            'C12 H28 B10 Si2'
_chemical_formula_weight         336.62
_chemical_name_common            1,12-bis(trimethylsilylethynyl)-para-carborane
_chemical_name_systematic
;
1,12-bis(trimethylsilylethynyl)-para-carborane
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.77(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.734(3)
_cell_length_b                   7.535(1)
_cell_length_c                   6.937(1)
_cell_measurement_reflns_used    762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      12.04
_cell_volume                     1081.8(3)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1K 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6764
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0305
_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/[σ²(Fo²)+(0.0379P)²+0.6120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                1485
_reflns_number_total             1554
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b517538k.txt
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/m
_cod_database_code               7007103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Si Si 0.207222(16) 0.5000 0.26303(5) 0.01748(12) Uani 1 2 d S . .
C1 C 0.42487(6) 0.5000 0.44370(19) 0.0158(2) Uani 1 2 d S . .
C2 C 0.35492(6) 0.5000 0.3903(2) 0.0176(2) Uani 1 2 d S . .
C3 C 0.29690(6) 0.5000 0.3442(2) 0.0192(3) Uani 1 2 d S . .
C4 C 0.17953(7) 0.5000 0.4914(2) 0.0228(3) Uani 1 2 d S . .
H41 H 0.1936(8) 0.606(2) 0.578(2) 0.046(4) Uiso 1 1 d . . .
H42 H 0.1335(12) 0.5000 0.448(4) 0.045(6) Uiso 1 2 d S . .
C5 C 0.17834(5) 0.70248(18) 0.10923(19) 0.0323(3) Uani 1 1 d . . .
H51 H 0.1935(9) 0.701(3) -0.008(3) 0.056(5) Uiso 1 1 d . . .
H52 H 0.1314(8) 0.706(2) 0.060(2) 0.045(4) Uiso 1 1 d . . .
H53 H 0.1909(8) 0.810(2) 0.179(2) 0.043(4) Uiso 1 1 d . . .
B2 B 0.45896(7) 0.5000 0.2491(2) 0.0172(3) Uani 1 2 d S . .
H2 H 0.4283(8) 0.5000 0.088(3) 0.019(4) Uiso 1 2 d S . .
B3 B 0.46237(5) 0.69211(14) 0.40367(15) 0.0169(2) Uani 1 1 d . . .
H3 H 0.4348(6) 0.8042(19) 0.3459(19) 0.027(3) Uiso 1 1 d . . .
B4 B 0.46807(5) 0.61871(14) 0.65425(15) 0.0172(2) Uani 1 1 d . . .
H4 H 0.4436(6) 0.6892(18) 0.7405(19) 0.024(3) Uiso 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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
C3 Si C5 108.28(4) . 6_565 ?
C3 Si C5 108.28(4) . . ?
C5 Si C5 110.42(9) 6_565 . ?
C3 Si C4 108.94(6) . . ?
C5 Si C4 110.43(5) 6_565 . ?
C5 Si C4 110.43(5) . . ?
C2 C1 B3 117.96(6) . . ?
C2 C1 B3 117.96(6) . 6_565 ?
B3 C1 B3 114.12(10) . 6_565 ?
C2 C1 B4 118.23(8) . 6_565 ?
B3 C1 B4 114.17(8) . 6_565 ?
B3 C1 B4 62.58(6) 6_565 6_565 ?
C2 C1 B4 118.24(8) . . ?
B3 C1 B4 62.58(6) . . ?
B3 C1 B4 114.17(8) 6_565 . ?
B4 C1 B4 62.44(8) 6_565 . ?
C2 C1 B2 117.83(10) . . ?
B3 C1 B2 62.45(5) . . ?
B3 C1 B2 62.45(5) 6_565 . ?
B4 C1 B2 114.15(8) 6_565 . ?
B4 C1 B2 114.15(8) . . ?
C3 C2 C1 179.38(14) . . ?
C2 C3 Si 177.89(12) . . ?
Si C4 H41 113.3(9) . . ?
Si C4 H42 108.2(14) . . ?
H41 C4 H42 107.0(12) . . ?
Si C5 H51 109.4(11) . . ?
Si C5 H52 110.8(10) . . ?
H51 C5 H52 107.4(14) . . ?
Si C5 H53 114.5(10) . . ?
H51 C5 H53 108.9(14) . . ?
H52 C5 H53 105.5(13) . . ?
C1 B2 B4 104.67(8) . 2_656 ?
C1 B2 B4 104.67(8) . 5_666 ?
B4 B2 B4 60.90(8) 2_656 5_666 ?
C1 B2 B3 58.72(5) . 6_565 ?
B4 B2 B3 108.32(9) 2_656 6_565 ?
B4 B2 B3 59.63(6) 5_666 6_565 ?
C1 B2 B3 58.72(5) . . ?
B4 B2 B3 59.63(6) 2_656 . ?
B4 B2 B3 108.32(9) 5_666 . ?
B3 B2 B3 107.99(10) 6_565 . ?
C1 B2 H2 121.0(9) . . ?
B4 B2 H2 125.1(7) 2_656 . ?
B4 B2 H2 125.1(7) 5_666 . ?
B3 B2 H2 120.3(3) 6_565 . ?
B3 B2 H2 120.3(3) . . ?
C1 B3 B4 104.66(7) . 2_656 ?
C1 B3 B3 104.59(6) . 2_656 ?
B4 B3 B3 60.91(6) 2_656 2_656 ?
C1 B3 B2 58.82(6) . . ?
B4 B3 B2 59.50(7) 2_656 . ?
B3 B3 B2 108.21(7) 2_656 . ?
C1 B3 B4 58.74(6) . . ?
B4 B3 B4 108.25(7) 2_656 . ?
B3 B3 B4 59.51(6) 2_656 . ?
B2 B3 B4 108.03(7) . . ?
C1 B3 H3 119.8(7) . . ?
B4 B3 H3 126.7(7) 2_656 . ?
B3 B3 H3 125.5(7) 2_656 . ?
B2 B3 H3 120.7(7) . . ?
B4 B3 H3 119.0(7) . . ?
C1 B4 B2 104.62(7) . 5_666 ?
C1 B4 B3 104.60(7) . 2_656 ?
B2 B4 B3 60.87(6) 5_666 2_656 ?
C1 B4 B4 58.78(4) . 6_565 ?
B2 B4 B4 59.55(4) 5_666 6_565 ?
B3 B4 B4 108.24(5) 2_656 6_565 ?
C1 B4 B3 58.69(6) . . ?
B2 B4 B3 108.24(8) 5_666 . ?
B3 B4 B3 59.58(7) 2_656 . ?
B4 B4 B3 107.98(5) 6_565 . ?
C1 B4 H4 120.1(7) . . ?
B2 B4 H4 126.1(7) 5_666 . ?
B3 B4 H4 125.8(7) 2_656 . ?
B4 B4 H4 120.1(7) 6_565 . ?
B3 B4 H4 119.8(7) . . ?
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
Si C3 1.8564(14) . ?
Si C5 1.8578(12) 6_565 ?
Si C5 1.8578(12) . ?
Si C4 1.8588(15) . ?
C1 C2 1.4508(17) . ?
C1 B3 1.7248(12) . ?
C1 B3 1.7248(12) 6_565 ?
C1 B4 1.7257(15) 6_565 ?
C1 B4 1.7257(15) . ?
C1 B2 1.7267(19) . ?
C2 C3 1.2025(19) . ?
C4 H41 0.987(17) . ?
C4 H42 0.95(2) . ?
C5 H51 0.969(18) . ?
C5 H52 0.973(16) . ?
C5 H53 0.938(18) . ?
B2 B4 1.7651(16) 2_656 ?
B2 B4 1.7651(16) 5_666 ?
B2 B3 1.7893(14) 6_565 ?
B2 B3 1.7894(14) . ?
B2 H2 1.110(17) . ?
B3 B4 1.7673(14) 2_656 ?
B3 B3 1.768(2) 2_656 ?
B3 B4 1.7920(15) . ?
B3 H3 1.042(14) . ?
B4 B2 1.7651(16) 5_666 ?
B4 B3 1.7672(14) 2_656 ?
B4 B4 1.789(2) 6_565 ?
B4 H4 1.058(13) . ?
