6α,7β-Dihydroxyvouacapan-17β-oic Acid
Ruggiero, Silvana Guilardi; Rodrigues, Bernardo Lages; Fernandes, Nelson Goncalves; Stefani, Guglielmo Marconi; Veloso, Dorila Pilo; Acta Crystallographica Section C 53 (1997) 982–984; doi:10.1107/S0108270196014904

data_2006296
_publ_section_title
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 6\a,7\b-Dihydroxyvouacapan-17\b-oic Acid
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              982
_journal_page_last               984
_journal_paper_doi               10.1107/S0108270196014904
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H28 O5'
_chemical_formula_weight         348.42
_chemical_name_systematic
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6\a,7\b-dihydroxyvouacapan-17\b-oic acid
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2930(10)
_cell_length_b                   9.589(2)
_cell_length_c                   22.698(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.32
_cell_volume                     1805.0(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'MS-DOS 6.20 editor'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2112
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.195
_refine_ls_abs_structure_Flack   5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.216
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_hydrogen_treatment    'H atoms refined as riding atoms'
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2101
_refine_ls_restrained_S_all      1.229
_refine_ls_restrained_S_obs      1.215
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_obs          .0492
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.0445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1581
_refine_ls_wR_factor_obs         .1357
_reflns_number_observed          1643
_reflns_number_total             2109
_reflns_observed_criterion       'refl_obs_ if_I_>_2.0_sigma(I)'
_cod_data_source_file            fg1165.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.0445P] 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^)+(0.0559P)^2^+1.0445P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006296