Comparison of hydrogen abstraction and homolytic substitution in pentacyclo[4.n.0.02,5.03,8.04,7]alkanesElectronic supplementary information (ESI) available: experimental details (GC-MS) for photobrominations of basketane and homocubane. See http://www.rsc.org/suppdata/p2/b2/b200699e/
Lightfoot, Phillip; Pareschi, Patrizia; Walton, John C.; Journal of the Chemical Society, Perkin Transactions 2  (2002) 918–; doi:10.1039/b200699e

data_7205013
_publ_section_title
;
 Comparison of hydrogen abstraction and homolytic substitution in
 pentacyclo[4.n.0.02,5.03,8.04,7]alkanesElectronic supplementary
 information (ESI) available: experimental details (GC-MS) for
 photobrominations of basketane and homocubane. See
 http://www.rsc.org/suppdata/p2/b2/b200699e/
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              918
_journal_paper_doi               10.1039/b200699e
_journal_year                    2002
_chemical_formula_moiety         'C10 H12 Br4 '
_chemical_formula_sum            'C10 H12 Br4'
_chemical_formula_weight         451.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Mar 21 10:40:49 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.072(4)
_cell_length_b                   9.078(4)
_cell_length_c                   12.442(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      24.2
_cell_volume                     1224.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.07202
_diffrn_orient_matrix_UB_12      -0.06606
_diffrn_orient_matrix_UB_13      -0.02696
_diffrn_orient_matrix_UB_21      0.00633
_diffrn_orient_matrix_UB_22      0.02150
_diffrn_orient_matrix_UB_23      -0.07750
_diffrn_orient_matrix_UB_31      0.05725
_diffrn_orient_matrix_UB_32      -0.08549
_diffrn_orient_matrix_UB_33      0.00134
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2431
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        0.36
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_description       block
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.39
_refine_ls_extinction_coef       5.81934
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.407
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.089
_refine_ls_shift/esd_max         0.0095
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          2154
_reflns_number_total             2307
_reflns_observed_criterion       0.00
_cod_data_source_file            b200699e.txt
_cod_data_source_block           Waltonet_al.,
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1224.8(7)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C10 H12 Br4 '
_cod_database_code               7205013