On the correlation between hydrogen bonding and melting points in the inositols
Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco; IUCrJ 1 (2013) 61–73; doi:10.1107/s2052252513026511

data_1543054
_publ_section_title
;
 On the correlation between hydrogen bonding and melting points in the
 inositols
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              61
_journal_page_last               73
_journal_paper_doi               10.1107/s2052252513026511
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16
_chemical_name_common            myo-inositol
_chemical_name_systematic        cis-1,2,3,5-trans-4,6-cyclohexanehexol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8577(3)
_cell_length_b                   7.01486(16)
_cell_length_c                   8.68032(19)
_cell_measurement_temperature    293(2)
_cell_volume                     722.03(3)
_computing_cell_refinement       'TOPAS Academic 4.1 (Coelho, 2007)'
_computing_data_collection       'WINXPOW (Stoe & Cie, 2005)'
_computing_data_reduction        'DASH 3.1 (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  'TOPAS Academic 4.1 (Coelho, 2007)'
_computing_structure_solution    'DASH 3.1 (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'linear position sensitive detector'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       powder
_exptl_crystal_F_000             384.0
_exptl_crystal_recrystallization_method ?
_pd_char_colour                  white
_pd_char_particle_morphology     ?
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        7800
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.99
_pd_proc_2theta_range_min        2.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev function with 20 terms'
_pd_proc_ls_pref_orient_corr
;
preferred orientation correction in direction [001] = 0.84459 with
March-Dollase formula (Dollase, 1986)
;
_pd_proc_ls_profile_function     'Fundamental Parameters'
_pd_proc_ls_prof_R_factor        0.11165
_pd_proc_ls_prof_wR_expected     0.08695
_pd_proc_ls_prof_wR_factor       0.10212
_pd_proc_wavelength              1.54056
_pd_spec_mounting                '0.7mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     65
_refine_ls_number_restraints     66
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      sigma
_publcif_datablock.id            {b9bf3618-6c08-4ed4-98f3-8c60aabd8d70}
_cod_data_source_file            bi5002sup1.cif
_cod_data_source_block           7-C
_cod_database_code               1543054
_cod_database_fobs_code          1543054