Structure of zizyberannalic acid
Sekar, K.; Parthasarathy, S.; Kundu, A. B.; Barik, B. R.; Acta Crystallographica Section C 49 (1993) 616–618; doi:10.1107/S0108270192010047

data_2001918
_publ_section_title
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 Structure of zizyberannalic acid
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              616
_journal_page_last               618
_journal_paper_doi               10.1107/S0108270192010047
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H46 O4'
_chemical_formula_weight         470.69
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 119.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.002(2)
_cell_length_b                   18.399(2)
_cell_length_c                   10.0560(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     2745.7(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2666
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   '\y-scan method'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.206
_refine_ls_goodness_of_fit_obs   1.918
_refine_ls_hydrogen_treatment    'H-atom coordinates refined isotropically'
_refine_ls_number_parameters     490
_refine_ls_number_reflns         2035
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000943F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2035
_reflns_number_total             2578
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            li1025.cif
_cod_data_source_block           li1025_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.000943F^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^(F)+0.000943F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2745.7(8)
_cod_database_code               2001918