(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>)-3,7,7,10-Tétraméthyl-9-[(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>)-3,7,7-triméthyl-10-méthylènetricyclo[6,4,0,0^1,3^]dodéc-9-yloxy]tricyclo[6,4,0,0^1,3^]dodéc-10-ène
Auhmani, A.; Kossareva, E.; Eljamili, H.; Reglier, M.; Pierrot, M.; Benharref, A.; Acta Crystallographica Section E 57 (2001) o102–o103; doi:10.1107/S1600536800020547

data_2200115
_publ_section_title
(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>)-3,7,7,10-T\'etram\'ethyl-9-[(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>)-3,7,7-trim\'ethyl-10-m\'ethyl\`enetricyclo[6,4,0,0^1,3^]dod\'ec-9-yloxy]tricyclo[6,4,0,0^1,3^]dod\'ec-10-\`ene
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o102
_journal_page_last               o103
_journal_paper_doi               10.1107/S1600536800020547
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C32 H50 O'
_chemical_formula_sum            'C32 H50 O'
_chemical_formula_weight         450.75
_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'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.7475(2)
_cell_length_b                   15.5530(10)
_cell_length_c                   20.3590(10)
_cell_measurement_reflns_used    18475
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.0
_cell_volume                     2769.8(2)
_computing_data_collection       'KappaCCD Reference Manual(Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  maXus
_computing_structure_refinement  'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3021
_diffrn_reflns_theta_max         25.6
_exptl_absorpt_coefficient_mu    .06
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .28
_refine_diff_density_min         -.24
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.12
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2673
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .086
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / (\s^2^(Fo^2^) + 0.03Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .060
_refine_ls_wR_factor_ref         .051
_reflns_number_gt                2673
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        ' C32 H50 O'
_cod_database_code               2200115
_cod_database_fobs_code          2200115