Synthesis and Relative Configuration of (±)-(1α,2β,3β,4α)-1,2,3,4-Cyclopentanetetrol 1-Acetate
Zukerman-Schpector, J.; Caracelli, I.; Varanda, N. A.; Brockson, U.; Acta Crystallographica Section C 52 (1996) 1298–1299; doi:10.1107/S0108270195015812

data_2004900
_publ_contact_author
;
    Prof. J. Zukerman-Schpector
    Departamento Qu\'imica
    Universidade Federal de S\~ao Carlos
    Caixa Postal 676
    13565-905 S\~ao Carlos
    SP
    Brazil
;
_publ_section_title
;
 Synthesis and Relative Configuration of
 (+-)-(1\a,2\b,3\b,4\a)-1,2,3,4-Cyclopentanetetrol 1-Acetate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1298
_journal_page_last               1299
_journal_paper_doi               10.1107/S0108270195015812
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H12 O5'
_chemical_formula_sum            'C7 H12 O5'
_chemical_formula_weight         176.17
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.3740(10)
_cell_length_b                   9.917(2)
_cell_length_c                   26.743(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      9
_cell_volume                     1690.5(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1483
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_time  1800
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.363
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    'refxyz, one common U'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.838
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.4987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3476
_refine_ls_wR_factor_obs         0.1185
_reflns_number_observed          1155
_reflns_number_total             1483
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1141.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.4987P] 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^)+(0.0590P)^2^+1.4987P] 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        1690.6(8)
_cod_database_code               2004900