Structure du 2α,3α,7α,13α-diépoxyhimachalane
Chiaroni, A.; Riche, C.; Benharref, A.; Chekroun, A.; Lavergne, J.-P.; Acta Crystallographica Section C 48 (1992) 1720–1722; doi:10.1107/S0108270192005316

data_2000645
_publ_contact_author
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      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
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_publ_section_title
;
 Structure du 2\a,3\a,7\a,13\a-di\'epoxyhimachalane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1720
_journal_page_last               1722
_journal_paper_doi               10.1107/S0108270192005316
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C15 H24 O2'
_chemical_formula_sum            'C15 H24 O2'
_chemical_formula_weight         236.35
_chemical_name_systematic
;
 2\a, 3\a,-7\a, 13\a-di\'epoxyhimachalane
;
_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           International_Tables_Vol_IV_table_2.2B
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.548(2)
_cell_length_b                   9.685(2)
_cell_length_c                   21.282(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      15.60
_cell_volume                     1349.6(7)
_computing_data_collection       'Nonius CAD4       Software 1987'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche, 1983)  et  ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4735
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_description       prism
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details
;
 configuration absolue d\'eduite de celle de l'\acis-himachal\`ene
;
_refine_ls_goodness_of_fit_obs   0.96
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1384
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[s^2^(F) +  0.0063F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          1390
_reflns_number_total             1408
_reflns_observed_criterion       refl_observed_if_I_>_4.0_sigma(I)
_cod_data_source_file            pa1001.cif
_cod_data_source_block           diepoxyhimachalane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/[s^2^(F) + 0.0063F^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) + 0.0063F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2000645