Formation of Crystalline Polymers from the Reaction of Amine-Functionalized C60 with Silver Salts
Christopher J. Chancellor; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 48 (2009) 1339–1345; doi:10.1021/ic8012427

data_4301401
_publ_section_title
;
Formation of Crystalline Polymers from the Reaction of Amine-Functionalized
C60 with Silver Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1339
_journal_page_last               1345
_journal_paper_doi               10.1021/ic8012427
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C63.25 H8 Ag N2 O3.25'
_chemical_formula_weight         955.59
_chemical_name_common            {[C60(CH2N(CH3)CH2)]AgNO3}.0.25CH3OH
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3707(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2057(15)
_cell_length_b                   9.9089(9)
_cell_length_c                   19.4765(17)
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      51.84
_cell_measurement_theta_min      4.76
_cell_volume                     3285.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45774
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008/3)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12005
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                7834
_reflns_number_total             12005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8012427_si_001_3.cif
_cod_data_source_block           cjc54
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4301401