The First Non-Pyrolytic Synthesis of a Semibuckminsterfullerene
Andrzej Sygula; Peter W. Rabideau; Journal of the American Chemical Society 120 (1998) 12666–12667; doi:10.1021/ja9828760

data_4116909
_publ_section_title
;
 The First Non-Pyrolytic Synthesis of a Semibuckminsterfullerene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12666
_journal_page_last               12667
_journal_paper_doi               10.1021/ja9828760
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         C30H16Br12,2(C7H8)
_chemical_formula_sum            'C44 H32 Br12'
_chemical_formula_weight         1519.65
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.315(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5429(7)
_cell_length_b                   15.975(1)
_cell_length_c                   13.177(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      19.0
_cell_volume                     2231.4(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5050
_diffrn_reflns_theta_max         75.85
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.21
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3560
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    none
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.595
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_coef       6.1(4)E-7
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_all   3.830
_refine_ls_goodness_of_fit_obs   3.752
_refine_ls_hydrogen_treatment    calculated_U=1.3_x_bonding_atom
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.039
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          4312
_reflns_number_total             4810
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ja9828760.cif
_cod_data_source_block           SygulaBr12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0004
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^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2231.4(6)
_cod_original_formula_sum        C44H32Br12
_cod_database_code               4116909