Structure of vicogenin
Sivaraman, J.; Subramanian, K.; Velmurugan, D.; Subramanian, E.; Balakrishna, K.; Acta Crystallographica Section C 49 (1993) 1240–1242; doi:10.1107/S0108270192013556

data_2001658
_publ_section_title
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 Structure of vicogenin
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1240
_journal_page_last               1242
_journal_paper_doi               10.1107/S0108270192013556
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C29 H48 O5, 2(H2 O)'
_chemical_formula_sum            'C29 H52 O7'
_chemical_formula_weight         512
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 99.84(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.14(3)
_cell_length_b                   7.635(3)
_cell_length_c                   19.8380(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2856(5)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_reduction        SDP
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2220
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.021
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.4765
_refine_diff_density_min         -0.398
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment
'refall; positions found from difference Fourier syntheses'
_refine_ls_number_parameters     526
_refine_ls_number_reflns         2025
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         -0.156
_refine_ls_structure_factor_coef 'F by full-matrix least squares'
_refine_ls_weighting_details     'w = 7.4521/[\s^2^(F)+0.000092F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2025
_reflns_number_total             2220
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1010.cif
_cod_data_source_block           ha1010a_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '7.4521/[\s^2^(F)+0.000092F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
7.4521/[\s^2^(F)+0.000092F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2856.36
_cod_database_code               2001658