2,5-<i>O</i>-Methylene-<small>D</small>-mannitol: two polymorphs and the NaI complex
Xiao, Yingxin; Voll, Ronald J.; Billodeaux, Damon R.; Fronczek, Frank R.; Younathan, Ezzat S.; Acta Crystallographica Section C 57 (2001) 379–382; doi:10.1107/S0108270101000506

data_2011864
_publ_section_title
;
 2,5-<i>O</i>-Methylene-<small>D</small>-mannitol: two polymorphs and
 the NaI complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              379
_journal_page_last               382
_journal_paper_doi               10.1107/S0108270101000506
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'NaI , C7 H14 O6 '
_chemical_formula_moiety         'Na + , I - , C7 H14 O6'
_chemical_formula_sum            'C7 H14 I Na O6'
_chemical_formula_weight         344.07
_chemical_name_systematic
;
4(R),7(R)-di-(hydroxymethyl)-5(R),6(R)-dihydroxy-1,3-dioxepane sodium iodide
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.948(3)
_cell_length_b                   11.4543(6)
_cell_length_c                   15.3050(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      22.0
_cell_volume                     1218.0(5)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3069
_diffrn_reflns_theta_full        40.0
_diffrn_reflns_theta_max         40.0
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.67
_exptl_absorpt_correction_T_max  .598
_exptl_absorpt_correction_T_min  .430
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .20
_refine_diff_density_max         .66
_refine_diff_density_min         -.86
_refine_ls_abs_structure_details 'Flack (1983), 758 Friedel pairs'
_refine_ls_abs_structure_Flack   -.025(18)
_refine_ls_extinction_coef       .0144(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_gt           .021
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.4538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .059
_reflns_number_gt                2628
_reflns_number_total             2871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1162.cif
_cod_data_source_block           III
_cod_original_cell_volume        1218.1(5)
_cod_database_code               2011864