#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/03/1520374.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_1520374
loop_
_publ_author_name
'Beckett, Michael A.'
'Timmis, James'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C7H14B5O10N
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              703
_journal_year                    2009
_chemical_formula_sum            'C7 H14 B5 N O10'
_chemical_formula_weight         326.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.778(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3511(2)
_cell_length_b                   14.5157(4)
_cell_length_c                   10.4670(2)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1420.64(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15637
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0391
_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)+(0.0265P)²+0.9485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2877
_reflns_number_total             3244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-703.cif
_cod_data_source_block           2009src0116
_cod_depositor_comments
;
Citation :
Beckett, Michael A. and Timmis, James and Horton, Peter N. and 
Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/703)

More at:
http://ecrystals.chem.soton.ac.uk/703/
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1520374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
B1 B 0.20809(15) 0.13669(11) 0.89975(14) 0.0133(3) Uani 1 1 d . . .
B2 B -0.05322(15) 0.11620(11) 0.90580(14) 0.0138(3) Uani 1 1 d . . .
B3 B 0.04152(15) 0.23241(11) 0.77239(14) 0.0141(3) Uani 1 1 d . . .
B4 B 0.38291(16) 0.19689(11) 1.05882(14) 0.0157(3) Uani 1 1 d . . .
B5 B 0.46139(15) 0.08942(11) 0.90077(14) 0.0142(3) Uani 1 1 d . . .
O1 O 0.08038(9) 0.08057(7) 0.92409(9) 0.0147(2) Uani 1 1 d . . .
O2 O -0.07352(9) 0.19727(7) 0.83950(9) 0.0154(2) Uani 1 1 d . . .
O3 O 0.17702(9) 0.20356(7) 0.79682(9) 0.0148(2) Uani 1 1 d . . .
O4 O 0.24479(10) 0.18549(7) 1.01912(9) 0.0149(2) Uani 1 1 d . . .
O5 O 0.49451(9) 0.15618(7) 0.99220(9) 0.0159(2) Uani 1 1 d . . .
O6 O 0.32322(9) 0.07553(7) 0.86173(9) 0.0143(2) Uani 1 1 d . . .
O7 O -0.16942(9) 0.07126(7) 0.95169(9) 0.0164(2) Uani 1 1 d . . .
H7 H -0.1433 0.0217 0.9863 0.025 Uiso 1 1 calc R . .
O8 O 0.00921(10) 0.29592(7) 0.67985(9) 0.0171(2) Uani 1 1 d . . .
H8 H 0.0828 0.3076 0.6377 0.026 Uiso 1 1 calc R . .
O9 O 0.42021(10) 0.24607(8) 1.16365(9) 0.0216(2) Uani 1 1 d . . .
H9 H 0.3461 0.2647 1.2001 0.032 Uiso 1 1 calc R . .
O10 O 0.56336(10) 0.03493(7) 0.85060(10) 0.0200(2) Uani 1 1 d . . .
H10 H 0.6443 0.0528 0.8761 0.030 Uiso 1 1 calc R . .
C1 C 0.64027(17) 0.13120(12) 0.33197(14) 0.0258(3) Uani 1 1 d . . .
H1D H 0.6477 0.1970 0.3563 0.031 Uiso 1 1 calc R . .
H1E H 0.5375 0.1150 0.3263 0.031 Uiso 1 1 calc R . .
C2 C 0.71238(16) 0.07289(11) 0.43264(14) 0.0213(3) Uani 1 1 d . . .
C3 C 0.66887(17) -0.01768(12) 0.45150(15) 0.0265(3) Uani 1 1 d . . .
H3 H 0.5941 -0.0430 0.4002 0.032 Uiso 1 1 calc R . .
C4 C 0.7346(2) -0.07108(12) 0.54527(16) 0.0314(4) Uani 1 1 d . . .
H4 H 0.7040 -0.1327 0.5589 0.038 Uiso 1 1 calc R . .
C5 C 0.8447(2) -0.03477(13) 0.61887(15) 0.0341(4) Uani 1 1 d . . .
H5 H 0.8884 -0.0711 0.6840 0.041 Uiso 1 1 calc R . .
C6 C 0.89132(19) 0.05397(12) 0.59826(15) 0.0309(4) Uani 1 1 d . . .
H6 H 0.9696 0.0778 0.6467 0.037 Uiso 1 1 calc R . .
C7 C 0.82396(17) 0.10855(11) 0.50681(14) 0.0255(3) Uani 1 1 d . . .
H7A H 0.8541 0.1704 0.4948 0.031 Uiso 1 1 calc R . .
N1 N 0.70796(12) 0.11683(9) 0.20383(11) 0.0181(3) Uani 1 1 d . . .
H1A H 0.7985 0.1399 0.2056 0.027 Uiso 1 1 calc R . .
H1B H 0.6555 0.1464 0.1425 0.027 Uiso 1 1 calc R . .
H1C H 0.7109 0.0555 0.1859 0.027 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'
N N 0.0061 0.0033 '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
O6 B1 O1 108.36(11) . .
O6 B1 O4 111.15(10) . .
O1 B1 O4 107.45(10) . .
O6 B1 O3 109.91(10) . .
O1 B1 O3 109.78(10) . .
O4 B1 O3 110.13(11) . .
O7 B2 O1 120.22(13) . .
O7 B2 O2 118.81(12) . .
O1 B2 O2 120.96(12) . .
O3 B3 O8 122.59(12) . .
O3 B3 O2 121.29(12) . .
O8 B3 O2 116.11(12) . .
O9 B4 O4 123.06(13) . .
O9 B4 O5 116.32(12) . .
O4 B4 O5 120.61(12) . .
O10 B5 O6 117.88(13) . .
O10 B5 O5 121.51(12) . .
O6 B5 O5 120.59(12) . .
B2 O1 B1 120.68(11) . .
B2 O2 B3 117.75(11) . .
B3 O3 B1 121.00(11) . .
B4 O4 B1 121.77(11) . .
B5 O5 B4 118.50(11) . .
B5 O6 B1 121.94(11) . .
B2 O7 H7 109.5 . .
B3 O8 H8 109.5 . .
B4 O9 H9 109.5 . .
B5 O10 H10 109.5 . .
C2 C1 N1 110.87(12) . .
C2 C1 H1D 109.5 . .
N1 C1 H1D 109.5 . .
C2 C1 H1E 109.5 . .
N1 C1 H1E 109.5 . .
H1D C1 H1E 108.1 . .
C3 C2 C7 119.39(14) . .
C3 C2 C1 120.14(14) . .
C7 C2 C1 120.47(14) . .
C4 C3 C2 120.04(15) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.05(16) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.29(16) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.02(16) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.16(16) . .
C6 C7 H7A 119.9 . .
C2 C7 H7A 119.9 . .
C1 N1 H1A 109.5 . .
C1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O6 1.4550(17) .
B1 O1 1.4706(17) .
B1 O4 1.4727(17) .
B1 O3 1.4761(17) .
B2 O7 1.3606(17) .
B2 O1 1.3632(17) .
B2 O2 1.3781(18) .
B3 O3 1.3556(17) .
B3 O8 1.3680(18) .
B3 O2 1.3897(17) .
B4 O9 1.3508(18) .
B4 O4 1.3615(17) .
B4 O5 1.3944(18) .
B5 O10 1.3506(18) .
B5 O6 1.3649(17) .
B5 O5 1.3938(18) .
O7 H7 0.8400 .
O8 H8 0.8400 .
O9 H9 0.8400 .
O10 H10 0.8400 .
C1 C2 1.504(2) .
C1 N1 1.5053(18) .
C1 H1D 0.9900 .
C1 H1E 0.9900 .
C2 C3 1.391(2) .
C2 C7 1.392(2) .
C3 C4 1.388(2) .
C3 H3 0.9500 .
C4 C5 1.382(3) .
C4 H4 0.9500 .
C5 C6 1.378(3) .
C5 H5 0.9500 .
C6 C7 1.387(2) .
C6 H6 0.9500 .
C7 H7A 0.9500 .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O1 0.84 1.85 2.6855(14) 174.5 3_557
O8 H8 O4 0.84 1.97 2.8030(13) 169.1 4_565
O9 H9 O3 0.84 1.94 2.7812(13) 173.8 4_566
O10 H10 O7 0.84 1.92 2.7513(13) 168.9 1_655
N1 H1A O8 0.91 2.20 3.1019(15) 171.0 4_665
N1 H1B O5 0.91 2.17 3.0162(15) 154.9 1_554
N1 H1B O9 0.91 2.64 3.3024(16) 129.8 1_554
N1 H1C O6 0.91 1.99 2.8892(16) 168.8 3_656
