Tricyclo[8.2.1.0^2,9^]trideca-5,11-dien-3-ol
Bohnen, F. M.; Maier, W. F.; Krüger, C.; Acta Crystallographica Section C 51 (1995) 2639–2641; doi:10.1107/S0108270195009590

data_2004295
_publ_section_title
;
 Tricyclo[8.2.1.0^2,9^]trideca-5,11-dien-3-ol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2639
_journal_page_last               2641
_journal_paper_doi               10.1107/S0108270195009590
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H18 O'
_chemical_formula_weight         190.3
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5150(10)
_cell_length_b                   15.5150(10)
_cell_length_c                   8.8510(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      13.16
_cell_volume                     2130.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-nonius, 1989)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovitch, 1965)'
_computing_molecular_graphics
;SHELXTL-Plus (Sheldrick, 1989), XANADU (Roberts & Sheldrick, 1975), SYBIL
(Tripos Associates Inc., 1994)
;
_computing_publication_material
'DAESD (Davis & Harris, 1970); Microsoft Word for Windows 2.0'
_computing_structure_refinement  'SHELX93 (Sheldrick, 1993; GFMLX (Flack, 1983)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5047
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.82
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2438
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F)+(0.100P)^2^] where P =  (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.102
_reflns_number_observed          2241
_reflns_number_total             2438
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1181.cif
_cod_data_source_block           na1181a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+(0.100P)^2^] where
P = (F~o~^2^+2F~c~^2^)/3' 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)+(0.100P)^2^] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2130.7(2)
_cod_database_code               2004295