Silver(I)-Mediated Modification, Dimerization, and Polymerization of an Open-Cage Fullerene.
Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.; Journal of the American Chemical Society 138 (2016) 16459–16465; doi:10.1021/jacs.6b10394

data_4131166
_publ_section_title
;
 Silver(I)-Mediated Modification, Dimerization, and Polymerization of an
 Open-Cage Fullerene.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16459
_journal_page_last               16465
_journal_paper_doi               10.1021/jacs.6b10394
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
;C86 H32 Ag2 N2 O8, 
0.5(C171 H58 Ag4 N4 O15), C0.50 O0.50, H2O
;
_chemical_formula_sum            'C172 H63 Ag4 N4 O17'
_chemical_formula_weight         2888.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                71.278(2)
_cell_angle_beta                 82.596(2)
_cell_angle_gamma                83.746(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5733(4)
_cell_length_b                   22.8941(8)
_cell_length_c                   29.5418(9)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      1.59
_cell_volume                     7332.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker APEX-DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.199
_diffrn_reflns_theta_min         1.587
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.751
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             2894
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         32617
_refine_ls_number_restraints     1614
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+49.5872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25438
_reflns_number_total             32617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10394_si_004.cif
_cod_data_source_block           aa95z
_cod_database_code               4131166
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.470
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              96777
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