#------------------------------------------------------------------------------
#$Date: 2022-05-12 20:01:10 +0300 (Thu, 12 May 2022) $
#$Revision: 275370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566958.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_1566958
loop_
_publ_author_name
'Itou, Takahiko'
'Kitai, Hideyuki'
'Shimazu, Akira'
'Miyazaki, Tsukasa'
'Tashiro, Kohji'
_publ_section_title
;
 Clarification of Cross-Linkage Structure in Boric Acid Doped Poly(vinyl
 alcohol) and Its Model Compound As Studied by an Organized Combination of
 X-ray Single-Crystal Structure Analysis, Raman Spectroscopy, and Density
 Functional Theoretical Calculation
;
_journal_issue                   22
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              6032
_journal_page_last               6037
_journal_paper_doi               10.1021/jp5026569
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C5 H11 B O3 '
_chemical_formula_sum            'C5 H11 B O3'
_chemical_formula_weight         129.95
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.303(10)
_cell_length_b                   13.119(9)
_cell_length_c                   7.702(5)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      7.2
_cell_volume                     1445.2(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10735
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     96
_refine_ls_number_reflns         396
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                396
_reflns_number_total             1324
_reflns_threshold_expression     F²>2.0s(F²)
_cod_data_source_file            Meso.cif
_cod_data_source_block           meso-PENT-BA
_cod_original_formula_sum        'C5 H11 B O3 '
_cod_database_code               1566958
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,-Y,1/2+Z
4 1/2-X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,+Y,1/2-Z
8 1/2+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
O(1) O 0.0987(4) 0.5976(3) 0.5472(10) 0.104(2) Uani 1.00 1 d . . .
O(2) O 0.0940(3) 0.4203(3) 0.5396(7) 0.099(2) Uani 1.00 1 d . . .
O(3) O 0.2342(3) 0.5112(3) 0.6007(7) 0.111(2) Uani 1.00 1 d . . .
C(1) C 0.0918(6) 0.2453(6) 0.527(2) 0.217(5) Uani 1.00 1 d . . .
C(5) C 0.2853(5) 0.4173(7) 0.6226(15) 0.147(4) Uani 1.00 1 d . . .
C(6) C 0.2404(6) 0.3345(6) 0.5454(15) 0.143(4) Uani 1.00 1 d . . .
C(7) C 0.1412(6) 0.3217(6) 0.550(2) 0.202(6) Uani 1.00 1 d . . .
C(8) C 0.3840(5) 0.4348(6) 0.6000(13) 0.160(4) Uani 1.00 1 d . . .
B(1) B 0.1422(6) 0.5074(8) 0.5611(12) 0.082(3) Uani 1.00 1 d . . .
H(2) H 0.0609 0.2228 0.6289 0.260 Uiso 1.00 1 c R . .
H(3) H 0.1309 0.1924 0.4841 0.260 Uiso 1.00 1 c R . .
H(4) H 0.0466 0.2624 0.4409 0.260 Uiso 1.00 1 c R . .
H(5) H 0.2794 0.4022 0.7428 0.176 Uiso 1.00 1 c R . .
H(6) H 0.2527 0.3435 0.4252 0.171 Uiso 1.00 1 c R . .
H(7) H 0.2685 0.2729 0.5841 0.171 Uiso 1.00 1 c R . .
H(8) H 0.1391 0.3169 0.6729 0.242 Uiso 1.00 1 c R . .
H(9) H 0.3988 0.4254 0.4808 0.193 Uiso 1.00 1 c R . .
H(10) H 0.4214 0.3905 0.6686 0.192 Uiso 1.00 1 c R . .
H(11) H 0.3961 0.5034 0.6320 0.192 Uiso 1.00 1 c R . .
H(12) H 0.047(3) 0.593(4) 0.530(9) 0.06(2) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 0.003 0.002
H H 0.000 0.000
O O 0.011 0.006
B B 0.001 0.001
loop_
_geom_angle_atom_site_label_1
C(7)
O(2)
B(1)
120.6(6)
yes
.
.
.
C(5)
O(3)
B(1)
119.2(6)
yes
.
.
.
O(3)
C(5)
C(6)
112.5(7)
yes
.
.
.
O(3)
C(5)
C(8)
110.3(7)
yes
.
.
.
C(6)
C(5)
C(8)
121.6(8)
yes
.
.
.
C(5)
C(6)
C(7)
122.6(8)
yes
.
.
.
O(2)
C(7)
C(1)
116.4(8)
yes
.
.
.
O(2)
C(7)
C(6)
110.7(6)
yes
.
.
.
C(1)
C(7)
C(6)
131.1(9)
yes
.
.
.
O(1)
B(1)
O(2)
120.2(7)
yes
.
.
.
O(1)
B(1)
O(3)
115.9(8)
yes
.
.
.
O(2)
B(1)
O(3)
123.9(8)
yes
.
.
.
B(1)
O(1)
H(12)
114(4)
no
.
.
.
C(7)
C(1)
H(2)
113.3
no
.
.
.
C(7)
C(1)
H(3)
107.8
no
.
.
.
C(7)
C(1)
H(4)
107.3
no
.
.
.
H(2)
C(1)
H(3)
109.5
no
.
.
.
H(2)
C(1)
H(4)
109.5
no
.
.
.
H(3)
C(1)
H(4)
109.5
no
.
.
.
O(3)
C(5)
H(5)
104.3
no
.
.
.
C(6)
C(5)
H(5)
102.2
no
.
.
.
C(8)
C(5)
H(5)
103.8
no
.
.
.
C(5)
C(6)
H(6)
103.5
no
.
.
.
C(5)
C(6)
H(7)
109.5
no
.
.
.
C(7)
C(6)
H(6)
102.8
no
.
.
.
C(7)
C(6)
H(7)
108.2
no
.
.
.
H(6)
C(6)
H(7)
109.5
no
.
.
.
O(2)
C(7)
H(8)
95.6
no
.
.
.
C(1)
C(7)
H(8)
94.2
no
.
.
.
C(6)
C(7)
H(8)
93.6
no
.
.
.
C(5)
C(8)
H(9)
108.3
no
.
.
.
C(5)
C(8)
H(10)
112.7
no
.
.
.
C(5)
C(8)
H(11)
107.3
no
.
.
.
H(9)
C(8)
H(10)
109.5
no
.
.
.
H(9)
C(8)
H(11)
109.5
no
.
.
.
H(10)
C(8)
H(11)
109.5
no
.
.
.
loop_
_geom_bond_atom_site_label_1
O(1)
B(1)
1.341(11)
yes
.
.
O(2)
C(7)
1.461(9)
yes
.
.
O(2)
B(1)
1.344(11)
yes
.
.
O(3)
C(5)
1.443(10)
yes
.
.
O(3)
B(1)
1.352(10)
yes
.
.
C(1)
C(7)
1.239(12)
yes
.
.
C(5)
C(6)
1.395(13)
yes
.
.
C(5)
C(8)
1.441(11)
yes
.
.
C(6)
C(7)
1.430(13)
yes
.
.
O(1)
H(12)
0.75(4)
no
.
.
C(1)
H(2)
0.950
no
.
.
C(1)
H(3)
0.950
no
.
.
C(1)
H(4)
0.950
no
.
.
C(5)
H(5)
0.950
no
.
.
C(6)
H(6)
0.950
no
.
.
C(6)
H(7)
0.950
no
.
.
C(7)
H(8)
0.950
no
.
.
C(8)
H(9)
0.950
no
.
.
C(8)
H(10)
0.950
no
.
.
C(8)
H(11)
0.950
no
.
.
loop_
_geom_torsion_atom_site_label_1
C(7)
O(2)
B(1)
O(1)
178.4(10)
?
.
.
.
.
C(7)
O(2)
B(1)
O(3)
-3.1(14)
?
.
.
.
.
B(1)
O(2)
C(7)
C(1)
-179.2(12)
?
.
.
.
.
B(1)
O(2)
C(7)
C(6)
-12.8(16)
?
.
.
.
.
C(5)
O(3)
B(1)
O(1)
178.3(8)
?
.
.
.
.
C(5)
O(3)
B(1)
O(2)
-0.3(11)
?
.
.
.
.
B(1)
O(3)
C(5)
C(6)
19.7(12)
?
.
.
.
.
B(1)
O(3)
C(5)
C(8)
158.8(8)
?
.
.
.
.
O(3)
C(5)
C(6)
C(7)
-39.0(15)
?
.
.
.
.
C(8)
C(5)
C(6)
C(7)
-172.9(11)
?
.
.
.
.
C(5)
C(6)
C(7)
O(2)
35.3(17)
?
.
.
.
.
C(5)
C(6)
C(7)
C(1)
-160.9(17)
?
.
.
.
.
