(2<i>R</i>,3<i>R</i>,5<i>S</i>,6<i>S</i>)-2,3-Diethoxy-5,6-bis(hydroxymethyl)-2,3-dimethyl-1,4-dioxane
Berens, U.; Raabe, G.; Acta Crystallographica Section C 52 (1996) 669–672; doi:10.1107/S0108270195012194

data_2004618
_publ_section_title
(2<i>R</i>,3<i>R</i>,5<i>S</i>,6<i>S</i>)-2,3-Diethoxy-5,6-bis(hydroxymethyl)-2,3-dimethyl-1,4-dioxane
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              669
_journal_page_last               672
_journal_paper_doi               10.1107/S0108270195012194
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H24 O6'
_chemical_formula_weight         264.3
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0780(10)
_cell_length_b                   9.996(2)
_cell_length_c                   23.888(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      10.2
_cell_volume                     1451.3(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DIFDAT Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1986); ORTEP (Johnson, 1965)'
_computing_publication_material  'ATABLE Xtal3.2, BONDLA Xtal3.2'
_computing_structure_refinement  'CRYLSQ Xtal3.2'
_computing_structure_solution    'GENSIN Xtal3.2, GENTAN Xtal3.2'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3772
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_extinction_coef       'r^*^ = 6088'
_refine_ls_extinction_method     'Zachariasen (1967), Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.284
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1218
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         <0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1219
_reflns_number_total             1945
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1071.cif
_cod_data_source_block           jz1071a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004618