Chemistry of cage-shaped hydrocarbons. Ring transformations on a tricyclo[5.2.1.0 4,10]decane system
Chow, Tahsin J.; Hon, Yung-Son; Jen, Chung-Chi; Chern, Jyh-Haur; Lin, Kuan-Jiuh; Journal of the Chemical Society, Perkin Transactions 1  (1999) 1847–; doi:10.1039/a901536a

data_7213039
_publ_section_title
;
 Chemistry of cage-shaped hydrocarbons. Ring transformations on a
 tricyclo[5.2.1.0&#x200A;4,10]decane system
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1847
_journal_paper_doi               10.1039/a901536a
_journal_year                    1999
_chemical_formula_sum            'C14 H16 O2'
_chemical_formula_weight         216.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.73(3)
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                115.41(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7900(10)
_cell_length_b                   7.614(2)
_cell_length_c                   12.020(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.84
_cell_measurement_theta_min      6.46
_cell_volume                     546.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        3%
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.97888
_exptl_absorpt_correction_T_min  0.81594
_exptl_absorpt_correction_type   'phi scan'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   0.815
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.777
_refine_ls_restrained_S_obs      0.815
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+0.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_obs         0.1216
_reflns_number_observed          1372
_reflns_number_total             1910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901536asup1.cif
_cod_data_source_block           1435
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+0.0600P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.1325P)^2^+0.0600P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        546.3(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7213039