Acetonide-3-trinervinone
Soriano-García, M.; Jiménez, M.; González de la Parra, M.; Navarro, A.; Campos, M. P.; Acta Crystallographica Section C 52 (1996) 1460–1462; doi:10.1107/S0108270195015617

data_2005055
_publ_section_title
;
 Acetonide-3-trinervinone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1460
_journal_page_last               1462
_journal_paper_doi               10.1107/S0108270195015617
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H36 O4'
_chemical_formula_weight         376.54
_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           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.664(2)
_cell_length_b                   12.314(4)
_cell_length_c                   19.763(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      5.0
_cell_volume                     2108.5(9)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXTL-Plus, PARST (Nardelli, 1983)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2297
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.00062(3)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1742
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.097
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00223(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          1742
_reflns_number_total             2153
_reflns_observed_criterion       I>2.8\s(I)
_cod_data_source_file            pt1039.cif
_cod_data_source_block           pt1039a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)+0.00223(F~o~)^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~o~)+0.00223(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2108.0(10)
_cod_database_code               2005055