Structure of isopropylidene sedoheptulosan
Kopf, Jürgen; Abeln, Dirk; Köll, Peter; Acta Crystallographica Section C 50 (1994) 83–85; doi:10.1107/S0108270193007218

data_2009418
_publ_section_title
;
 Structure of isopropylidene sedoheptulosan
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              83
_journal_page_last               85
_journal_paper_doi               10.1107/S0108270193007218
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H16 O6'
_chemical_formula_weight         232.23
_chemical_melting_point          500
_chemical_name_systematic
;
 2,7-Anhydro-4,5-O-isopropylidene-\b-D-altro-2-heptulopyranose
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4000(10)
_cell_length_b                   12.4000(10)
_cell_length_c                   7.1020(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.18
_cell_measurement_theta_min      39.76
_cell_volume                     1092.0(2)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'CADSHEL (Kopf, 1987)'
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1986)'
_computing_publication_material  'CIF2TEX (Kopf, 1992); FCF2FOC (Kopf, 1992)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 4-circle diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5079
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details 'Absolute configuration from Flack (1983)'
_refine_ls_abs_structure_Flack   -0.08(14)
_refine_ls_extinction_coef       0.0084(8)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1 + 0.001F~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.009
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_obs          0.0277
_refine_ls_shift/esd_max         -0.510
_refine_ls_shift/esd_mean        0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0498P)^2^ + 0.0480P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0730
_refine_ls_wR_factor_obs         0.0711
_reflns_number_observed          2116
_reflns_number_total             '2268 (Friedel pairs not merged)'
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            se1033.cif
_cod_data_source_block           sedohep
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '500 K' was changed to '500' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '500 K' was changed to '500' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Tetragonal' changed to
'tetragonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 43'
_cod_database_code               2009418