1,2:5,6-Di-<i>O</i>-isopropylidene-α-<small>D</small>-glucofuranosyl (<i>S</i>)-cyclohexanesulfinate
Alayrac, Carole; Saint-Clair, Jean-François; Lemarié, Margareth; Metzner, Patrick; Averbuch-Pouchot, Marie-Thérèse; Acta Crystallographica Section C 55 (1999) 262–264; doi:10.1107/S0108270198012384

data_2008154
_publ_section_title
;
 1,2:5,6-Di-<i>O</i>-isopropylidene-\a-<small>D</small>-glucofuranosyl
 (<i>S</i>)-cyclohexanesulfinate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              262
_journal_page_last               264
_journal_paper_doi               10.1107/S0108270198012384
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H30 O7 S'
_chemical_formula_sum            'C18 H30 O7 S'
_chemical_formula_weight         390.49
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.792(2)
_cell_length_b                   12.481(2)
_cell_length_c                   18.440(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.1
_cell_volume                     2023.5(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3346
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        -4.61
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic fragment from a prism'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       1.3E-6(1)
_refine_ls_extinction_method     'Zachariasen (1967, 1968)'
_refine_ls_goodness_of_fit_all   1.854
_refine_ls_goodness_of_fit_obs   1.854
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2449
_reflns_number_total             3346
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1019.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' 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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2023.5(6)
_cod_database_code               2008154