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_4116728
_publ_contact_author
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     H. Irngartinger
     Organisch-Chemisches Institut
     Universit\"at Heidelberg     Im Neuenheimer Feld 270
     D-69120 Heidelberg
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_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
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 Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative
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_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            'C12 H11 F O4'
_chemical_formula_weight         238.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.798(3)
_cell_length_b                   6.489(2)
_cell_length_c                   5.8854(14)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      10.2
_cell_volume                     526.5(2)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0062
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            720
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0192(95)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.142
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_obs          0.0451
_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^)+(0.0806P)^2^+0.2128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_obs         0.1338
_reflns_number_observed          591
_reflns_number_total             693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980514m_3.cif
_cod_data_source_block           645a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.2128P] 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^)+(0.0806P)^2^+0.2128P] 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      'C 2/m '
_cod_database_code               4116728