Leonotinin
Sivaraman, J.; Subramanian, K.; Vasanth, S.; Acta Crystallographica Section C 52 (1996) 2043–2045; doi:10.1107/S0108270195010195

data_2005299
_publ_section_title
;
 Leonotinin
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2043
_journal_page_last               2045
_journal_paper_doi               10.1107/S0108270195010195
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H26 O5'
_chemical_formula_weight         346
_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                   10.144(4)
_cell_length_b                   10.962(3)
_cell_length_c                   15.683(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1743.9(9)
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1731
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.01
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3168
_exptl_crystal_density_meas      1.362
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.226
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_number_parameters     306
_refine_ls_number_reflns         1242
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.8727/[\s^2^(F)+0.000529F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1242
_reflns_number_total             1621
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1020.cif
_cod_data_source_block           sz1020a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '2.8727/[\s^2^(F)+0.000529F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
2.8727/[\s^2^(F)+0.000529F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1744.0(9)
_cod_database_code               2005299