#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:18:53 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707759.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_7707759
loop_
_publ_author_name
'Chan, Tek Long'
'Lu, Zhenpin'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis and structure of metallacarboranes bearing carborane-fused
 cyclopentenyl and dicarbollyl-fused cyclopentene ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10615
_journal_page_last               10620
_journal_paper_doi               10.1039/d1dt01592c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C6 H16 B10'
_chemical_formula_weight         196.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.051(3)
_cell_angle_beta                 86.238(3)
_cell_angle_gamma                69.071(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1320(13)
_cell_length_b                   7.9809(14)
_cell_length_c                   11.866(2)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     609.24(19)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.56(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0877
_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)+(0.1889P)²+0.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                1748
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt01592c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707759--7707764.cif.
;
_cod_original_cell_volume        609.23(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7707759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.2863(3) 0.5464(3) 0.32027(14) 0.0349(6) Uani 1 1 d . . .
C2 C 0.1508(2) 0.5655(2) 0.20882(14) 0.0325(5) Uani 1 1 d . . .
C11 C 0.2113(3) 0.7386(3) 0.34381(18) 0.0483(6) Uani 1 1 d . . .
H11A H 0.1588 0.7341 0.4216 0.058 Uiso 1 1 calc R . .
H11B H 0.3185 0.7885 0.3359 0.058 Uiso 1 1 calc R . .
C12 C 0.0484(3) 0.8532(3) 0.25282(19) 0.0526(7) Uani 1 1 d . . .
H12A H -0.0235 0.9780 0.2476 0.063 Uiso 1 1 calc R . .
C13 C 0.0131(3) 0.7648(3) 0.17986(17) 0.0454(6) Uani 1 1 d . . .
C14 C -0.1383(4) 0.8364(3) 0.0814(2) 0.0693(8) Uani 1 1 d . . .
H14A H -0.2133 0.9654 0.0745 0.104 Uiso 1 1 calc R . .
H14B H -0.2282 0.7684 0.0964 0.104 Uiso 1 1 calc R . .
H14C H -0.0706 0.8214 0.0100 0.104 Uiso 1 1 calc R . .
B3 B 0.3993(3) 0.5445(3) 0.18700(17) 0.0382(6) Uani 1 1 d . . .
H3 H 0.4517 0.6538 0.1346 0.046 Uiso 1 1 calc R . .
B4 B 0.5244(3) 0.3942(3) 0.3182(2) 0.0433(6) Uani 1 1 d . . .
H4 H 0.6585 0.4058 0.3513 0.052 Uiso 1 1 calc R . .
B5 B 0.3444(4) 0.3332(3) 0.41512(17) 0.0430(6) Uani 1 1 d . . .
H5 H 0.3631 0.3059 0.5102 0.052 Uiso 1 1 calc R . .
B6 B 0.1050(3) 0.4448(3) 0.34462(17) 0.0392(6) Uani 1 1 d . . .
H6 H -0.0323 0.4899 0.3937 0.047 Uiso 1 1 calc R . .
B7 B 0.2847(3) 0.4285(3) 0.12127(16) 0.0377(6) Uani 1 1 d . . .
H7 H 0.2624 0.4625 0.0261 0.045 Uiso 1 1 calc R . .
B8 B 0.5263(3) 0.3108(3) 0.19240(19) 0.0430(6) Uani 1 1 d . . .
H8 H 0.6636 0.2651 0.1434 0.052 Uiso 1 1 calc R . .
B9 B 0.4949(4) 0.1773(3) 0.33328(19) 0.0472(7) Uani 1 1 d . . .
H9 H 0.6119 0.0454 0.3754 0.057 Uiso 1 1 calc R . .
B10 B 0.2345(4) 0.2114(3) 0.34930(18) 0.0452(6) Uani 1 1 d . . .
H10 H 0.1830 0.1015 0.4018 0.054 Uiso 1 1 calc R . .
B11 B 0.1049(3) 0.3673(3) 0.21799(18) 0.0403(6) Uani 1 1 d . . .
H11 H -0.0327 0.3620 0.1847 0.048 Uiso 1 1 calc R . .
B12 B 0.3455(3) 0.1994(3) 0.21109(18) 0.0424(6) Uani 1 1 d . . .
H12 H 0.3654 0.0816 0.1739 0.051 Uiso 1 1 calc R . .
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'
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
C11 C1 C2 105.38(14) . . ?
C11 C1 B4 130.30(15) . . ?
C2 C1 B4 111.41(13) . . ?
C11 C1 B5 130.06(15) . . ?
C2 C1 B5 111.54(13) . . ?
B4 C1 B5 63.05(13) . . ?
C11 C1 B3 112.45(15) . . ?
C2 C1 B3 61.80(10) . . ?
B4 C1 B3 61.90(12) . . ?
B5 C1 B3 114.17(14) . . ?
C11 C1 B6 112.33(15) . . ?
C2 C1 B6 61.79(10) . . ?
B4 C1 B6 114.05(15) . . ?
B5 C1 B6 61.97(12) . . ?
B3 C1 B6 114.38(13) . . ?
C13 C2 C1 104.02(13) . . ?
C13 C2 B7 130.99(14) . . ?
C1 C2 B7 111.75(13) . . ?
C13 C2 B11 130.96(15) . . ?
C1 C2 B11 111.65(13) . . ?
B7 C2 B11 63.03(11) . . ?
C13 C2 B3 111.87(15) . . ?
C1 C2 B3 61.83(10) . . ?
B7 C2 B3 62.11(12) . . ?
B11 C2 B3 114.22(14) . . ?
C13 C2 B6 111.75(15) . . ?
C1 C2 B6 61.87(11) . . ?
B7 C2 B6 114.23(14) . . ?
B11 C2 B6 61.98(11) . . ?
B3 C2 B6 114.47(13) . . ?
C12 C11 C1 104.34(15) . . ?
C13 C12 C11 115.71(19) . . ?
C12 C13 C14 129.4(2) . . ?
C12 C13 C2 110.56(17) . . ?
C14 C13 C2 120.07(17) . . ?
C2 B3 C1 56.37(10) . . ?
C2 B3 B8 105.01(14) . . ?
C1 B3 B8 105.10(14) . . ?
C2 B3 B4 104.15(14) . . ?
C1 B3 B4 58.31(11) . . ?
B8 B3 B4 61.03(13) . . ?
C2 B3 B7 58.22(10) . . ?
C1 B3 B7 104.22(13) . . ?
B8 B3 B7 61.11(12) . . ?
B4 B3 B7 109.42(15) . . ?
C1 B4 B3 59.78(11) . . ?
C1 B4 B9 104.48(15) . . ?
B3 B4 B9 107.50(15) . . ?
C1 B4 B5 58.53(12) . . ?
B3 B4 B5 108.73(15) . . ?
B9 B4 B5 60.06(13) . . ?
C1 B4 B8 104.60(14) . . ?
B3 B4 B8 58.92(12) . . ?
B9 B4 B8 60.12(12) . . ?
B5 B4 B8 108.20(15) . . ?
C1 B5 B6 59.73(11) . . ?
C1 B5 B4 58.42(12) . . ?
B6 B5 B4 108.43(14) . . ?
C1 B5 B9 104.31(14) . . ?
B6 B5 B9 107.23(14) . . ?
B4 B5 B9 59.94(13) . . ?
C1 B5 B10 104.55(14) . . ?
B6 B5 B10 58.89(13) . . ?
B4 B5 B10 107.96(15) . . ?
B9 B5 B10 59.99(13) . . ?
C2 B6 C1 56.34(9) . . ?
C2 B6 B10 105.18(14) . . ?
C1 B6 B10 105.13(15) . . ?
C2 B6 B11 58.30(11) . . ?
C1 B6 B11 104.23(13) . . ?
B10 B6 B11 61.20(12) . . ?
C2 B6 B5 104.20(14) . . ?
C1 B6 B5 58.31(11) . . ?
B10 B6 B5 61.05(13) . . ?
B11 B6 B5 109.49(16) . . ?
C2 B7 B3 59.67(10) . . ?
C2 B7 B12 104.16(13) . . ?
B3 B7 B12 107.23(14) . . ?
C2 B7 B11 58.51(11) . . ?
B3 B7 B11 108.53(13) . . ?
B12 B7 B11 59.81(12) . . ?
C2 B7 B8 104.30(13) . . ?
B3 B7 B8 58.75(12) . . ?
B12 B7 B8 60.10(12) . . ?
B11 B7 B8 107.94(14) . . ?
B3 B8 B4 60.05(12) . . ?
B3 B8 B9 108.21(15) . . ?
B4 B8 B9 59.89(13) . . ?
B3 B8 B12 108.00(15) . . ?
B4 B8 B12 107.88(15) . . ?
B9 B8 B12 60.24(12) . . ?
B3 B8 B7 60.14(12) . . ?
B4 B8 B7 107.88(15) . . ?
B9 B8 B7 108.00(15) . . ?
B12 B8 B7 59.68(12) . . ?
B4 B9 B5 60.00(12) . . ?
B4 B9 B10 108.08(16) . . ?
B5 B9 B10 60.09(13) . . ?
B4 B9 B8 59.99(13) . . ?
B5 B9 B8 108.04(15) . . ?
B10 B9 B8 108.09(15) . . ?
B4 B9 B12 107.68(15) . . ?
B5 B9 B12 107.75(15) . . ?
B10 B9 B12 59.89(12) . . ?
B8 B9 B12 59.88(12) . . ?
B6 B10 B9 108.11(15) . . ?
B6 B10 B12 107.74(15) . . ?
B9 B10 B12 60.25(13) . . ?
B6 B10 B5 60.06(12) . . ?
B9 B10 B5 59.92(13) . . ?
B12 B10 B5 107.90(15) . . ?
B6 B10 B11 59.96(12) . . ?
B9 B10 B11 107.79(15) . . ?
B12 B10 B11 59.51(12) . . ?
B5 B10 B11 107.74(15) . . ?
C2 B11 B6 59.72(11) . . ?
C2 B11 B12 104.28(15) . . ?
B6 B11 B12 107.35(15) . . ?
C2 B11 B7 58.46(11) . . ?
B6 B11 B7 108.63(14) . . ?
B12 B11 B7 60.01(12) . . ?
C2 B11 B10 104.46(13) . . ?
B6 B11 B10 58.85(12) . . ?
B12 B11 B10 60.12(13) . . ?
B7 B11 B10 108.18(15) . . ?
B11 B12 B7 60.18(12) . . ?
B11 B12 B10 60.37(13) . . ?
B7 B12 B10 108.51(15) . . ?
B11 B12 B8 108.33(15) . . ?
B7 B12 B8 60.22(12) . . ?
B10 B12 B8 108.06(15) . . ?
B11 B12 B9 108.15(15) . . ?
B7 B12 B9 108.15(15) . . ?
B10 B12 B9 59.85(13) . . ?
B8 B12 B9 59.88(12) . . ?
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
C1 C11 1.528(3) . ?
C1 C2 1.632(2) . ?
C1 B4 1.702(3) . ?
C1 B5 1.704(3) . ?
C1 B3 1.728(3) . ?
C1 B6 1.729(3) . ?
C2 C13 1.503(3) . ?
C2 B7 1.702(3) . ?
C2 B11 1.703(3) . ?
C2 B3 1.728(3) . ?
C2 B6 1.728(3) . ?
C11 C12 1.499(3) . ?
C12 C13 1.335(3) . ?
C13 C14 1.496(3) . ?
B3 B8 1.744(3) . ?
B3 B4 1.764(3) . ?
B3 B7 1.769(3) . ?
B4 B9 1.780(3) . ?
B4 B5 1.781(3) . ?
B4 B8 1.781(3) . ?
B5 B6 1.768(3) . ?
B5 B9 1.782(3) . ?
B5 B10 1.785(3) . ?
B6 B10 1.746(3) . ?
B6 B11 1.767(3) . ?
B7 B12 1.776(3) . ?
B7 B11 1.779(3) . ?
B7 B8 1.786(3) . ?
B8 B9 1.784(3) . ?
B8 B12 1.784(3) . ?
B9 B10 1.783(3) . ?
B9 B12 1.790(3) . ?
B10 B12 1.784(3) . ?
B10 B11 1.788(3) . ?
B11 B12 1.773(3) . ?
