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_7111929
_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 {Rb C2 H4 O6}2 (C4 H8 O)3.5
;
_chemical_formula_sum            'C98 H104 O15.5 Rb2'
_chemical_formula_weight         1700.75
_chemical_melting_point          ?
_chemical_name_systematic
;
 bisdibenzo[1,10-6,7]fluorantheno[2,3-b:2'3'-n]
 tetraphenylene-bis-((18-crown-6)-rubidium) 
 tetrahydrofuran solvate 
;
_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                80.358(1)
_cell_angle_beta                 89.767(1)
_cell_angle_gamma                80.008(1)
_cell_formula_units_Z            2
_cell_length_a                   9.3921(2)
_cell_length_b                   16.1731(3)
_cell_length_c                   28.6015(5)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.84
_cell_measurement_theta_min      2.82
_cell_volume                     4216.81(14)
_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_detector_area_resol_mean '0.5 deg wide \w exposures'
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Quazar optics'
_diffrn_measurement_method       'Bruker SMART APEX2 area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56730
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.490
_diffrn_reflns_theta_min         2.815
_diffrn_source
;
 ImuS micro-focus source with Quazar optics
;
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker SADABS 2008/1
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         14310
_refine_ls_number_restraints     2254
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0655
_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^)+(0.1179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10031
_reflns_number_total             14310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49451a.txt
_cod_data_source_block           (C60H28){Rb(C2H4O)6}2(THF)3.5_(2)
_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_original_formula_sum        'C98 H104 O15.50 Rb2'
_cod_database_code               7111929
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2013-4