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
Itou, Takahiko; Kitai, Hideyuki; Shimazu, Akira; Miyazaki, Tsukasa; Tashiro, Kohji; The Journal of Physical Chemistry B 118 (2014) 6032–6037; doi:10.1021/jp5026569

data_1566958
_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     F^2^>2.0s(F^2^)
_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