Hydrogen Bonding <i>versus</i> van der Waals Repulsion in 1,3,5-Trideoxy-1,3,5-tris(trimethylammonio)-<i>cis</i>-inositol Triiodide Sesquihydrate, C~15~H~36~N~3~O~3~^3+^.3I^{-^}.1.5H~2~O
Schmalle, H. W.; Hegetschweiler, K.; Acta Crystallographica Section C 52 (1996) 1288–1293; doi:10.1107/S0108270195013497

data_2004885
_publ_section_title
;
 Hydrogen Bonding <i>versus</i> van der Waals Repulsion in
 1,3,5-Trideoxy-1,3,5-tris(trimethylammonio)-<i>cis</i>-inositol
 Triiodide Sesquihydrate, C~15~H~36~N~3~O~3~^3+^.3I^{-^}.1.5H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1288
_journal_page_last               1293
_journal_paper_doi               10.1107/S0108270195013497
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H36 N3 O3 3+ , 3I - , 1.5H2 O'
_chemical_formula_sum            'C15 H39 I3 N3 O4.5'
_chemical_formula_weight         714.19
_chemical_name_systematic
;
 1,3,5-Trideoxy-1,3,5-tris(trimethylammonio)-cis-inositol
 triiodide sesquihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.690(3)
_cell_length_b                   21.620(4)
_cell_length_c                   12.835(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      8.3
_cell_volume                     2581.4(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); SCHAKAL86 (Keller, 1986)'
_computing_publication_material  'CIF (Hall, Allen & Brown, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7808
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        -2.1
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.7232
_exptl_absorpt_correction_T_min  0.2211
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'transparent, colourless'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.030
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.285
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    'Ring and OH H atoms refined freely'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         -0.105
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+6.7866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         0.1150
_reflns_number_observed          5250
_reflns_number_total             7506
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1076.cif
_cod_data_source_block           TTCI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+6.7866P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+6.7866P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2581.4(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H39 I3 N3 O4.50'
_cod_database_code               2004885