An unsolvated buckycatcher and its first dianion
Alexander V. Zabula; Yulia V. Sevryugina; Sarah N. Spisak; Lesya Kobryn; Renata Sygula; Andrzej Sygula; Marina A. Petrukhina; Chem.Commun. 50 (2014) 2657–; doi:10.1039/c3cc49451a

data_7111930
_publ_section_title
;
 An unsolvated buckycatcher and its first dianion
;
_journal_name_full               Chem.Commun.
_journal_page_first              2657
_journal_paper_doi               10.1039/c3cc49451a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C60 H28'
_chemical_formula_sum            'C60 H28'
_chemical_formula_weight         748.82
_chemical_melting_point          ?
_chemical_name_systematic
;
 Bisdibenzo[1,10-6,7]fluorantheno[2,3-b:2',3'-n]tetraphenylene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.607(1)
_cell_angle_beta                 102.809(1)
_cell_angle_gamma                110.367(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8507(3)
_cell_length_b                   14.1479(4)
_cell_length_c                   15.1646(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.94
_cell_measurement_theta_min      3.23
_cell_volume                     1788.10(9)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2013)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXP (Sheldrick, 2008)'
_computing_publication_material  'SHELXCIF-2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5 deg wide \w exposures'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26110
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.932
_diffrn_reflns_theta_min         3.229
_diffrn_source                   'ImuS micro-focus source with Quazar optics'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker SADABS 2008/1
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.7590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5763
_reflns_number_total             6486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49451a.txt
_cod_data_source_block           (C60H28)_(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7111930
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4