#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014915.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_7014915
loop_
_publ_author_name
'Franz, Daniel'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Ditopic hydridoborates and hydridoboranes: bridging ligands in
 coordination polymers and versatile hydroboration reagents
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2433
_journal_paper_doi               10.1039/c0dt01271h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C18 H28 B2 O4'
_chemical_formula_sum            'C18 H28 B2 O4'
_chemical_formula_weight         330.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                102.329(7)
_cell_angle_beta                 96.038(8)
_cell_angle_gamma                110.013(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3824(8)
_cell_length_b                   9.8427(9)
_cell_length_c                   12.8041(12)
_cell_measurement_reflns_used    14669
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.9
_cell_volume                     951.26(17)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0385
_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)+(0.0495P)²+0.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2922
_reflns_number_total             3545
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01271H.TXT
_cod_data_source_block           wa780
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        951.26(15)
_cod_database_code               7014915
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
B1 B 0.40796(18) 0.25976(16) 0.59948(12) 0.0227(3) Uani 1 1 d . . .
O1 O 0.29679(12) 0.30451(10) 0.54243(7) 0.0269(2) Uani 1 1 d . . .
O2 O 0.46902(13) 0.34248(10) 0.70567(8) 0.0294(2) Uani 1 1 d . . .
C1 C 0.25870(17) 0.41613(15) 0.62118(11) 0.0265(3) Uani 1 1 d . . .
C2 C 0.41676(18) 0.47279(15) 0.71793(11) 0.0272(3) Uani 1 1 d . . .
C11 C 0.2433(2) 0.53468(18) 0.56575(14) 0.0422(4) Uani 1 1 d . . .
H11A H 0.3554 0.5883 0.5488 0.063 Uiso 1 1 calc R . .
H11B H 0.2083 0.6059 0.6145 0.063 Uiso 1 1 calc R . .
H11C H 0.1564 0.4861 0.4982 0.063 Uiso 1 1 calc R . .
C12 C 0.0852(2) 0.33254(19) 0.64844(15) 0.0452(4) Uani 1 1 d . . .
H12A H 0.0960 0.2564 0.6840 0.068 Uiso 1 1 calc R . .
H12B H -0.0025 0.2838 0.5812 0.068 Uiso 1 1 calc R . .
H12C H 0.0505 0.4037 0.6976 0.068 Uiso 1 1 calc R . .
C21 C 0.3746(2) 0.50824(19) 0.83111(13) 0.0430(4) Uani 1 1 d . . .
H21A H 0.2752 0.4236 0.8372 0.065 Uiso 1 1 calc R . .
H21B H 0.3465 0.5985 0.8426 0.065 Uiso 1 1 calc R . .
H21C H 0.4748 0.5254 0.8862 0.065 Uiso 1 1 calc R . .
C22 C 0.57091(19) 0.60262(17) 0.70646(15) 0.0404(4) Uani 1 1 d . . .
H22A H 0.5959 0.5784 0.6332 0.061 Uiso 1 1 calc R . .
H22B H 0.6721 0.6196 0.7608 0.061 Uiso 1 1 calc R . .
H22C H 0.5440 0.6934 0.7180 0.061 Uiso 1 1 calc R . .
C31 C 0.45805(16) 0.12462(14) 0.54704(10) 0.0220(3) Uani 1 1 d . . .
C32 C 0.60163(17) 0.10300(15) 0.59640(11) 0.0255(3) Uani 1 1 d . . .
H32 H 0.6720 0.1729 0.6623 0.031 Uiso 1 1 calc R . .
C33 C 0.64249(17) -0.01913(15) 0.55038(11) 0.0259(3) Uani 1 1 d . . .
H33 H 0.7403 -0.0315 0.5855 0.031 Uiso 1 1 calc R . .
B1A B 0.09753(18) 0.75944(16) 0.90186(12) 0.0229(3) Uani 1 1 d . . .
O1A O 0.23088(12) 0.89322(10) 0.95239(7) 0.0271(2) Uani 1 1 d . . .
O2A O 0.01856(12) 0.75489(10) 0.80108(8) 0.0274(2) Uani 1 1 d . . .
C1A C 0.26376(17) 0.97996(14) 0.87103(10) 0.0250(3) Uani 1 1 d . . .
C2A C 0.08552(17) 0.90917(14) 0.78961(11) 0.0242(3) Uani 1 1 d . . .
C11A C 0.3201(2) 1.14531(16) 0.92897(13) 0.0395(4) Uani 1 1 d . . .
H11D H 0.2252 1.1629 0.9607 0.059 Uiso 1 1 calc R . .
H11E H 0.3503 1.2050 0.8766 0.059 Uiso 1 1 calc R . .
H11F H 0.4211 1.1747 0.9870 0.059 Uiso 1 1 calc R . .
C12A C 0.41041(18) 0.95186(18) 0.82116(12) 0.0341(3) Uani 1 1 d . . .
H12D H 0.3735 0.8451 0.7839 0.051 Uiso 1 1 calc R . .
H12E H 0.5118 0.9811 0.8788 0.051 Uiso 1 1 calc R . .
H12F H 0.4404 1.0113 0.7687 0.051 Uiso 1 1 calc R . .
C21A C 0.09597(19) 0.90136(16) 0.67068(11) 0.0306(3) Uani 1 1 d . . .
H21D H 0.1793 0.8560 0.6499 0.046 Uiso 1 1 calc R . .
H21E H 0.1335 1.0028 0.6607 0.046 Uiso 1 1 calc R . .
H21F H -0.0182 0.8402 0.6248 0.046 Uiso 1 1 calc R . .
C22A C -0.0444(2) 0.97923(18) 0.82275(13) 0.0358(3) Uani 1 1 d . . .
H22D H -0.0508 0.9836 0.8993 0.054 Uiso 1 1 calc R . .
H22E H -0.1587 0.9182 0.7769 0.054 Uiso 1 1 calc R . .
H22F H -0.0072 1.0810 0.8133 0.054 Uiso 1 1 calc R . .
C31A C 0.04431(16) 0.62400(14) 0.95387(10) 0.0232(3) Uani 1 1 d . . .
C32A C -0.09731(17) 0.49029(15) 0.90176(11) 0.0255(3) Uani 1 1 d . . .
H32A H -0.1647 0.4826 0.8347 0.031 Uiso 1 1 calc R . .
C33A C -0.14013(17) 0.36880(15) 0.94709(11) 0.0262(3) Uani 1 1 d . . .
H33A H -0.2361 0.2794 0.9102 0.031 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'
O O 0.0106 0.0060 '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
O2 B1 O1 113.88(11) . . ?
O2 B1 C31 123.61(12) . . ?
O1 B1 C31 122.51(12) . . ?
B1 O1 C1 107.19(10) . . ?
B1 O2 C2 106.88(10) . . ?
O1 C1 C11 107.91(11) . . ?
O1 C1 C12 106.34(11) . . ?
C11 C1 C12 109.93(13) . . ?
O1 C1 C2 102.34(9) . . ?
C11 C1 C2 115.10(12) . . ?
C12 C1 C2 114.38(13) . . ?
O2 C2 C22 106.67(11) . . ?
O2 C2 C21 108.19(11) . . ?
C22 C2 C21 110.46(13) . . ?
O2 C2 C1 102.28(10) . . ?
C22 C2 C1 113.45(12) . . ?
C21 C2 C1 115.01(12) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C31 C33 117.80(12) . 2_656 ?
C32 C31 B1 121.51(12) . . ?
C33 C31 B1 120.68(12) 2_656 . ?
C33 C32 C31 120.98(12) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C31 121.22(12) . 2_656 ?
C32 C33 H33 119.4 . . ?
C31 C33 H33 119.4 2_656 . ?
O1A B1A O2A 113.61(11) . . ?
O1A B1A C31A 122.79(12) . . ?
O2A B1A C31A 123.58(12) . . ?
B1A O1A C1A 106.87(10) . . ?
B1A O2A C2A 106.84(10) . . ?
O1A C1A C11A 108.57(11) . . ?
O1A C1A C12A 106.66(11) . . ?
C11A C1A C12A 109.76(12) . . ?
O1A C1A C2A 102.09(10) . . ?
C11A C1A C2A 115.57(12) . . ?
C12A C1A C2A 113.44(11) . . ?
O2A C2A C21A 108.41(10) . . ?
O2A C2A C22A 106.78(10) . . ?
C21A C2A C22A 109.92(11) . . ?
O2A C2A C1A 101.96(10) . . ?
C21A C2A C1A 115.29(11) . . ?
C22A C2A C1A 113.71(11) . . ?
C1A C11A H11D 109.5 . . ?
C1A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C1A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C1A C12A H12D 109.5 . . ?
C1A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C1A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C2A C21A H21D 109.5 . . ?
C2A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C2A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C2A C22A H22D 109.5 . . ?
C2A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C2A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C33A C31A C32A 117.87(12) 2_567 . ?
C33A C31A B1A 120.74(12) 2_567 . ?
C32A C31A B1A 121.36(12) . . ?
C33A C32A C31A 120.87(13) . . ?
C33A C32A H32A 119.6 . . ?
C31A C32A H32A 119.6 . . ?
C32A C33A C31A 121.26(12) . 2_567 ?
C32A C33A H33A 119.4 . . ?
C31A C33A H33A 119.4 2_567 . ?
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
B1 O2 1.3672(17) . ?
B1 O1 1.3679(17) . ?
B1 C31 1.5674(19) . ?
O1 C1 1.4698(15) . ?
O2 C2 1.4746(16) . ?
C1 C11 1.523(2) . ?
C1 C12 1.525(2) . ?
C1 C2 1.5668(19) . ?
C2 C22 1.521(2) . ?
C2 C21 1.524(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.4021(18) . ?
C31 C33 1.4039(19) 2_656 ?
C32 C33 1.3897(18) . ?
C32 H32 0.9500 . ?
C33 C31 1.4039(19) 2_656 ?
C33 H33 0.9500 . ?
B1A O1A 1.3706(17) . ?
B1A O2A 1.3713(17) . ?
B1A C31A 1.5667(19) . ?
O1A C1A 1.4729(15) . ?
O2A C2A 1.4737(15) . ?
C1A C11A 1.5188(19) . ?
C1A C12A 1.522(2) . ?
C1A C2A 1.5666(18) . ?
C2A C21A 1.5216(18) . ?
C2A C22A 1.5259(19) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C31A C33A 1.4023(19) 2_567 ?
C31A C32A 1.4055(19) . ?
C32A C33A 1.3937(18) . ?
C32A H32A 0.9500 . ?
C33A C31A 1.4023(19) 2_567 ?
C33A H33A 0.9500 . ?
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
O2 B1 O1 C1 -8.46(15) . . . . ?
C31 B1 O1 C1 170.94(12) . . . . ?
O1 B1 O2 C2 -10.07(15) . . . . ?
C31 B1 O2 C2 170.54(12) . . . . ?
B1 O1 C1 C11 143.59(12) . . . . ?
B1 O1 C1 C12 -98.51(13) . . . . ?
B1 O1 C1 C2 21.79(13) . . . . ?
B1 O2 C2 C22 -96.71(13) . . . . ?
B1 O2 C2 C21 144.45(12) . . . . ?
B1 O2 C2 C1 22.65(13) . . . . ?
O1 C1 C2 O2 -26.65(12) . . . . ?
C11 C1 C2 O2 -143.39(12) . . . . ?
C12 C1 C2 O2 87.89(13) . . . . ?
O1 C1 C2 C22 87.84(13) . . . . ?
C11 C1 C2 C22 -28.91(16) . . . . ?
C12 C1 C2 C22 -157.62(12) . . . . ?
O1 C1 C2 C21 -143.64(12) . . . . ?
C11 C1 C2 C21 99.61(15) . . . . ?
C12 C1 C2 C21 -29.11(17) . . . . ?
O2 B1 C31 C32 -16.6(2) . . . . ?
O1 B1 C31 C32 164.03(12) . . . . ?
O2 B1 C31 C33 162.05(12) . . . 2_656 ?
O1 B1 C31 C33 -17.29(19) . . . 2_656 ?
C33 C31 C32 C33 -0.2(2) 2_656 . . . ?
B1 C31 C32 C33 178.55(12) . . . . ?
C31 C32 C33 C31 0.2(2) . . . 2_656 ?
O2A B1A O1A C1A -9.62(15) . . . . ?
C31A B1A O1A C1A 169.02(12) . . . . ?
O1A B1A O2A C2A -10.29(15) . . . . ?
C31A B1A O2A C2A 171.08(11) . . . . ?
B1A O1A C1A C11A 146.26(12) . . . . ?
B1A O1A C1A C12A -95.52(12) . . . . ?
B1A O1A C1A C2A 23.74(13) . . . . ?
B1A O2A C2A C21A 146.14(11) . . . . ?
B1A O2A C2A C22A -95.47(12) . . . . ?
B1A O2A C2A C1A 24.08(12) . . . . ?
O1A C1A C2A O2A -28.68(12) . . . . ?
C11A C1A C2A O2A -146.30(11) . . . . ?
C12A C1A C2A O2A 85.68(12) . . . . ?
O1A C1A C2A C21A -145.89(11) . . . . ?
C11A C1A C2A C21A 96.50(14) . . . . ?
C12A C1A C2A C21A -31.52(16) . . . . ?
O1A C1A C2A C22A 85.86(12) . . . . ?
C11A C1A C2A C22A -31.75(16) . . . . ?
C12A C1A C2A C22A -159.77(12) . . . . ?
O1A B1A C31A C33A -4.25(19) . . . 2_567 ?
O2A B1A C31A C33A 174.26(12) . . . 2_567 ?
O1A B1A C31A C32A 177.54(12) . . . . ?
O2A B1A C31A C32A -3.9(2) . . . . ?
C33A C31A C32A C33A -0.3(2) 2_567 . . . ?
B1A C31A C32A C33A 177.94(12) . . . . ?
C31A C32A C33A C31A 0.3(2) . . . 2_567 ?
