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_4131165
_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
'C87 H29 Ag2 F3 N2 O9, 1.5(C H2 Cl2), C0.5 H1.25 Cl'
_chemical_formula_sum            'C89 H33.25 Ag2 Cl4 F3 N2 O9'
_chemical_formula_weight         1688.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.893(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5549(12)
_cell_length_b                   13.8358(7)
_cell_length_c                   20.0110(9)
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.14
_cell_measurement_theta_min      3.83
_cell_volume                     6392.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_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_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36485
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.724
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.130
_exptl_absorpt_correction_T_max  0.6155
_exptl_absorpt_correction_T_min  0.3972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       block
_exptl_crystal_F_000             3369
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.063
_refine_diff_density_max         4.574
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+94.5528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10408
_reflns_number_total             11417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10394_si_003.cif
_cod_data_source_block           aa100
_cod_database_code               4131165
_shelx_estimated_absorpt_t_max   0.662
_shelx_estimated_absorpt_t_min   0.335
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C86(0.5) H86A(0.5) H86B(0.5) C90(0.5) Cl5A(0.25)
 Cl6A(0.25) H90A(0.5) H90B(0.25) Cl5B(0.25) Cl6B(0.25) H90C(0.25) H90D(0.25)
 Fixed Uiso: H65(0.037) H66(0.046) H67(0.053) H68(0.043) H70(0.051) H71(0.062)
 H72(0.055) H73(0.053) H74(0.041) H76(0.046) H77(0.058) H78(0.068) H79(0.063)
 H80(0.053) H81A(0.041) H81B(0.041) H81C(0.041) H82A(0.05) H82B(0.05)
 H82C(0.05) H83A(0.07) H83B(0.07) H83C(0.07) H84A(0.052) H84B(0.052)
 H84C(0.052) H85A(0.048) H85B(0.048) H85C(0.048) H86A(0.095) H86B(0.095)
 H87A(0.077) H87B(0.077) H90A(0.079) H90B(0.079) H90C(0.036) H90D(0.036)
 Fixed X: H65(0.6845) H66(0.6606) H67(0.6574) H68(0.6722) H70(0.5776)
 H71(0.5261) H72(0.5485) H73(0.6205) H74(0.6734) H76(0.6156) H77(0.5214)
 H78(0.4519) H79(0.4761) H80(0.5684) H81A(0.9317) H81B(0.9249) H81C(0.8711)
 H82A(1.0355) H82B(0.9936) H82C(1.0576) H83A(1.076) H83B(1.0877) H83C(1.1266)
 H84A(0.9046) H84B(0.9503) H84C(0.9725) H85A(0.8668) H85B(0.8083) H85C(0.8194)
 H86A(0.4357) H86B(0.4473) H87A(0.7379) H87B(0.7863) H90A(0.5751) H90B(0.5513)
 H90C(0.5625) H90D(0.5556)
 Fixed Y: H65(0.5516) H66(0.6904) H67(0.8408) H68(0.8431) H70(0.5858)
 H71(0.6278) H72(0.5561) H73(0.4366) H74(0.3992) H76(0.2478) H77(0.1894)
 H78(0.2245) H79(0.3222) H80(0.3864) H81A(0.535) H81B(0.5711) H81C(0.5778)
 H82A(0.1682) H82B(0.2158) H82C(0.2574) H83A(0.2273) H83B(0.1783) H83C(0.2674)
 H84A(0.5283) H84B(0.4428) H84C(0.5515) H85A(0.7187) H85B(0.7038) H85C(0.6425)
 H86A(-0.2558) H86B(-0.3114) H87A(0.7267) H87B(0.6842) H90A(0.0085)
 H90B(0.1131) H90C(0.012) H90D(0.1155)
 Fixed Z: H65(0.2325) H66(0.1611) H67(0.2164) H68(0.3358) H70(0.4321)
 H71(0.5064) H72(0.6181) H73(0.6516) H74(0.5786) H76(0.4964) H77(0.469)
 H78(0.3578) H79(0.2767) H80(0.3065) H81A(0.5938) H81B(0.6666) H81C(0.5939)
 H82A(0.677) H82B(0.7141) H82C(0.7303) H83A(0.403) H83B(0.479) H83C(0.4711)
 H84A(0.2279) H84B(0.2358) H84C(0.2545) H85A(0.3369) H85B(0.354) H85C(0.2921)
 H86A(0.2972) H86B(0.3707) H87A(0.6152) H87B(0.5861) H90A(0.3555) H90B(0.3443)
 H90C(0.3674) H90D(0.3354)
;
_shelx_res_checksum              59447
_shelx_hkl_checksum              36022
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'