7-Oxanorbornene cycloadducts. X-Ray, molecular orbital and photoelectron spectroscopic study †
Eckert-Maksić, Mirjana; Novak-Doumbouya, Nana; Kiralj, Rudolf; Kojić-Prodić, Biserka; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1483–; doi:10.1039/b001267j

data_7213281
_publ_section_title
;
 7-Oxanorbornene cycloadducts. X-Ray, molecular orbital and photoelectron
 spectroscopic study&#x200A;&#x2020;
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1483
_journal_paper_doi               10.1039/b001267j
_journal_year                    2000
_chemical_formula_sum            'C10 H12 O2'
_chemical_formula_weight         164.20
_chemical_name_systematic
;
exo-exo-1,4:5,8-diepoxy-1,23,4a,5,8,8a-octahydronaphthalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.633(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8726(5)
_cell_length_b                   5.3580(4)
_cell_length_c                   18.8596(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      16
_cell_volume                     793.93(8)
_computing_cell_refinement
'CAD4 (Enraf Nonius 1988) software <CELDIM> routine'
_computing_data_collection       'EXPRESS-CAD4 (Enraf Nonius 1992) software'
_computing_data_reduction        'HELENA (Spek, 1994)'
_computing_molecular_graphics
;
PLATON99 (Spek, 1982-1999) & ORTEP (Johnson, 1965)
;
_computing_publication_material  'PLATON99 (Spek, 1982-1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(3)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1647
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         73.22
_diffrn_reflns_theta_min         4.70
_diffrn_standards_interval_count 56
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.2742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1153
_reflns_number_total             1600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001267jsup1.cif
_cod_data_source_block           OXANORBORNENE1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.2742P] 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^)+(0.0805P)^2^+0.2742P] 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        793.92(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7213281