Unprecedented thermal rearrangement of push-pull-chromophore-[60]fullerene conjugates: formation of chiral 1,2,9,12-tetrakis-adducts.
Yamada, Michio; Schweizer, W. Bernd; Schoenebeck, Franziska; Diederich, François; Chemical communications (Cambridge, England) 46 (2010) 5334–5336; doi:10.1039/c0cc00881h

data_7112980
_publ_section_title
;
 Unprecedented thermal rearrangement of
 push-pull-chromophore-[60]fullerene conjugates: formation of chiral
 1,2,9,12-tetrakis-adducts.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5334
_journal_page_last               5336
_journal_paper_doi               10.1039/c0cc00881h
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C79 H17 N5 , 3( C6 H5 Cl)'
_chemical_formula_sum            'C97 H32 Cl3 N5'
_chemical_formula_weight         1373.717
_chemical_name_systematic
;
?
;
_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_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.282(3)
_cell_angle_beta                 84.813(2)
_cell_angle_gamma                85.112(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9620(7)
_cell_length_b                   17.8492(9)
_cell_length_c                   18.4538(12)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    123
_cell_measurement_theta_max      20.600
_cell_measurement_theta_min      2.753
_cell_volume                     2940.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.06892
_diffrn_orient_matrix_UB_12      0.04088
_diffrn_orient_matrix_UB_13      0.06135
_diffrn_orient_matrix_UB_21      0.01591
_diffrn_orient_matrix_UB_22      0.03680
_diffrn_orient_matrix_UB_23      -0.04764
_diffrn_orient_matrix_UB_31      -0.04635
_diffrn_orient_matrix_UB_32      0.01934
_diffrn_orient_matrix_UB_33      0.03328
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9701
_diffrn_reflns_theta_full        20.68
_diffrn_reflns_theta_max         20.68
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400.0
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .012
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.432
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2873
_reflns_number_gt                3469
_reflns_number_total             5697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00881h.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C97 H32 Cl3 N5 '
_cod_database_code               7112980