Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative
Hermann Irngartinger; Stefan Strack; Journal of the American Chemical Society 120 (1998) 5818–5819; doi:10.1021/ja980514m

data_4116727
_publ_contact_author
;
     H. Irngartinger
     Organisch-Chemisches Institut
     Universit\"at Heidelberg     Im Neuenheimer Feld 270
     D-69120 Heidelberg
;
_publ_contact_author_email       e56@ix.urz.uni-heidelberg.de
_publ_contact_author_fax         '(+49) 6221 544205'
_publ_contact_author_phone       '(+49) 6221 548422'
_publ_section_title
;
 Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5818
_journal_page_last               5819
_journal_paper_doi               10.1021/ja980514m
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C10 H8 F2 O2'
_chemical_formula_weight         198.17
_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_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                91.74(1)
_cell_angle_beta                 101.801(8)
_cell_angle_gamma                91.687(9)
_cell_formula_units_Z            2.00
_cell_length_a                   6.0559(5)
_cell_length_b                   6.5745(9)
_cell_length_c                   10.593(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    218
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      10.2
_cell_volume                     412.38(10)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1988)
_computing_data_collection       CAD4_(Enraf-Nonius,_1988)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SHELXS,_Sheldrick,_1986)
_diffrn_ambient_temperature      218
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5506
_diffrn_reflns_theta_max         46.74
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        -4.04
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       prisms
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.0000
_refine_diff_density_min         0.0000
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.301
_refine_ls_hydrogen_treatment    refined_isotropically
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         963
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0009 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2187
_reflns_number_total             2636
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            ja980514m_2.cif
_cod_data_source_block           695defo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0009
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0009 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        412.4(2)
_cod_database_code               4116727