#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/21/8102186.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_8102186
loop_
_publ_author_name
'Han, Wei-He'
'Dang, Li-Long'
'Zhang, Wen-Juan'
_publ_section_title
;
Crystal structure of imidazolium tetrahydroxohexaoxopentaborate, 
[C₃H₅N₂][B₅O₆(OH)₄]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              403
_journal_page_last               404
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'B5 H4 O10, C3 H5 N2 '
_chemical_formula_structural     '[C3H5N2][B5O6(OH)4]'
_chemical_formula_sum            'C3 H9 B5 N2 O10'
_chemical_formula_weight         287.17
_chemical_name_common            'imidazolium pentaborate'
_chemical_name_systematic
; 
 imidazolium tetrahydroxohexaoxopentaborate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.647(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.846(3)
_cell_length_b                   16.296(6)
_cell_length_c                   8.744(3)
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.602
_cell_measurement_theta_min      2.403
_cell_volume                     1207.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6093
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0526
_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)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1126
_reflns_number_total             2131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2107.cff
_cod_data_source_block           050704f
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1207.8(8)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102186
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6450(4) 0.1535(2) 0.2444(4) 0.0617(9) Uani 1 4 e d U . .
H1 H 0.5666 0.1612 0.2826 0.074 Uiso 1 4 e calc R . .
N2 N 0.7818(5) 0.1169(2) 0.0954(5) 0.0867(13) Uani 1 4 e d U . .
H2 H 0.8092 0.0956 0.0174 0.104 Uiso 1 4 e calc R . .
O1 O 0.3991(2) 0.05886(12) 0.7762(2) 0.0375(6) Uani 1 4 e d . . .
O2 O 0.5283(2) 0.09675(12) 0.5822(3) 0.0435(6) Uani 1 4 e d . . .
O3 O 0.2940(2) 0.16724(12) 0.5873(2) 0.0365(6) Uani 1 4 e d . . .
O4 O 0.1222(2) 0.06395(12) 0.6389(2) 0.0379(6) Uani 1 4 e d . . .
O5 O 0.0091(2) 0.09227(13) 0.8496(3) 0.0443(6) Uani 1 4 e d . . .
O6 O 0.2399(2) 0.16481(12) 0.8392(2) 0.0377(6) Uani 1 4 e d . . .
O7 O 0.6396(2) -0.00157(14) 0.7849(3) 0.0518(7) Uani 1 4 e d . . .
H7 H 0.7077 -0.0006 0.7380 0.078 Uiso 1 4 e calc R . .
O8 O 0.4402(3) 0.20654(14) 0.4110(3) 0.0544(7) Uani 1 4 e d . . .
H8 H 0.3656 0.2383 0.3824 0.082 Uiso 1 4 e calc R . .
O9 O -0.1161(2) 0.00008(14) 0.6502(3) 0.0463(7) Uani 1 4 e d . . .
H9 H -0.1107 -0.0179 0.5644 0.069 Uiso 1 4 e calc R . .
O10 O 0.1024(3) 0.19919(15) 1.0270(3) 0.0584(8) Uani 1 4 e d . . .
H10 H 0.1608 0.2392 1.0378 0.088 Uiso 1 4 e calc R . .
B1 B 0.2652(4) 0.1124(2) 0.7112(4) 0.0314(9) Uani 1 4 e d . . .
B2 B 0.5197(4) 0.0505(2) 0.7109(5) 0.0336(9) Uani 1 4 e d . . .
B3 B 0.4182(4) 0.1562(2) 0.5267(5) 0.0365(10) Uani 1 4 e d . . .
B4 B 0.0067(4) 0.0515(2) 0.7116(5) 0.0342(9) Uani 1 4 e d . . .
B5 B 0.1197(4) 0.1519(2) 0.9058(5) 0.0380(9) Uani 1 4 e d . . .
C1 C 0.6399(5) 0.1136(2) 0.1141(6) 0.0684(12) Uani 1 4 e d U . .
H1A H 0.5523 0.0876 0.0470 0.082 Uiso 1 4 e calc R . .
C2 C 0.7921(5) 0.1808(3) 0.3091(5) 0.0770(13) Uani 1 4 e d U . .
H2A H 0.8284 0.2103 0.4036 0.092 Uiso 1 4 e calc R . .
C18 C 0.8753(5) 0.1579(3) 0.2143(7) 0.0809(14) Uani 1 4 e d U . .
H18 H 0.9816 0.1688 0.2289 0.097 Uiso 1 4 e 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'
O O 0.0106 0.0060 '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'
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
C1 N1 C2 108.8(4) . . ?
C1 N1 H1 125.6 . . ?
C2 N1 H1 125.6 . . ?
C18 N2 C1 109.3(4) . . ?
C18 N2 H2 125.4 . . ?
C1 N2 H2 125.4 . . ?
B2 O1 B1 123.4(3) . . ?
B3 O2 B2 118.8(3) . . ?
B3 O3 B1 122.1(3) . . ?
B4 O4 B1 123.1(3) . . ?
B5 O5 B4 119.3(3) . . ?
B5 O6 B1 122.6(3) . . ?
B2 O7 H7 109.5 . . ?
B3 O8 H8 109.5 . . ?
B4 O9 H9 109.5 . . ?
B5 O10 H10 109.5 . . ?
O1 B1 O4 110.5(3) . . ?
O1 B1 O6 109.6(3) . . ?
O4 B1 O6 109.8(2) . . ?
O1 B1 O3 110.9(2) . . ?
O4 B1 O3 108.4(3) . . ?
O6 B1 O3 107.5(2) . . ?
O1 B2 O7 117.5(3) . . ?
O1 B2 O2 121.6(3) . . ?
O7 B2 O2 120.7(3) . . ?
O8 B3 O2 117.0(3) . . ?
O8 B3 O3 120.9(3) . . ?
O2 B3 O3 122.0(3) . . ?
O9 B4 O4 122.0(3) . . ?
O9 B4 O5 117.1(3) . . ?
O4 B4 O5 120.8(3) . . ?
O10 B5 O5 117.2(3) . . ?
O10 B5 O6 121.5(3) . . ?
O5 B5 O6 121.3(3) . . ?
N1 C1 N2 107.1(4) . . ?
N1 C1 H1A 126.4 . . ?
N2 C1 H1A 126.4 . . ?
C18 C2 N1 107.0(4) . . ?
C18 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C18 N2 107.8(4) . . ?
C2 C18 H18 126.1 . . ?
N2 C18 H18 126.1 . . ?
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
N1 C1 1.302(5) . ?
N1 C2 1.337(5) . ?
N1 H1 0.8600 . ?
N2 C18 1.311(5) . ?
N2 C1 1.313(5) . ?
N2 H2 0.8600 . ?
O1 B2 1.353(4) . ?
O1 B1 1.450(4) . ?
O2 B3 1.361(4) . ?
O2 B2 1.375(4) . ?
O3 B3 1.361(4) . ?
O3 B1 1.482(4) . ?
O4 B4 1.364(4) . ?
O4 B1 1.471(4) . ?
O5 B5 1.366(4) . ?
O5 B4 1.372(4) . ?
O6 B5 1.367(4) . ?
O6 B1 1.475(4) . ?
O7 B2 1.367(4) . ?
O7 H7 0.8200 . ?
O8 B3 1.359(4) . ?
O8 H8 0.8200 . ?
O9 B4 1.355(4) . ?
O9 H9 0.8200 . ?
O10 B5 1.354(4) . ?
O10 H10 0.8200 . ?
C1 H1A 0.9300 . ?
C2 C18 1.310(6) . ?
C2 H2A 0.9300 . ?
C18 H18 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653922
