<i>endo</i>-5-Methyl-<i>exo</i>-6-phenylseleno-<i>endo</i>-tricyclo[5.2.1.0^2,6^]dec-8-en-3-one
Moers, F. G.; Smits, J. M. M.; Beurskens, P. T.; Zhu, J.; Klunder, A. J. H.; Acta Crystallographica Section C 51 (1995) 2335–2338; doi:10.1107/S0108270195006251

data_2004071
_publ_section_title
<i>endo</i>-5-Methyl-<i>exo</i>-6-phenylseleno-<i>endo</i>-tricyclo[5.2.1.0^2,6^]dec-8-en-3-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2335
_journal_page_last               2338
_journal_paper_doi               10.1107/S0108270195006251
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H18 O Se'
_chemical_formula_weight         317.27
_chemical_melting_point          .334E-305
_chemical_name_systematic
;
endo-5-methyl-exo-6-phenylseleno-endo-tricyclo[5.2.1.0^2,6^]deca-8-en-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.812(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4845(7)
_cell_length_b                   8.0579(4)
_cell_length_c                   21.8436(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      22.56
_cell_volume                     2867.2(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method
;
\w scans (Lehman & Larsen, 1974; Grant & Gabe, 1978)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7132
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type
;
empirical (North, Philips & Mathews, 1968; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.293
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.293
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_obs          0.0584
_refine_ls_shift/esd_max         -0.158
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0007P)^2^+4.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0928
_refine_ls_wR_factor_obs         0.0685
_reflns_number_observed          3021
_reflns_number_total             6899
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1222.cif
_cod_data_source_block           titl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0007P)^2^+4.5221P] 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^)+(0.0007P)^2^+4.5221P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004071