Synthesis and characterization of a trans-1 hexakis-fullerene linker that forms crystalline polymers with silver salts.
Chen, Chia-Hsiang; Aghabali, Amineh; Metta-Magana, Alejandro J; Olmstead, Marilyn M.; Balch, Alan L.; Echegoyen, Luis; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18487–18491; doi:10.1039/c5dt03054d

data_7036700
_publ_section_title
;
 Synthesis and characterization of a trans-1 hexakis-fullerene linker that
 forms crystalline polymers with silver salts.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18487
_journal_page_last               18491
_journal_paper_doi               10.1039/c5dt03054d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C118 H64 N4 O24, 0.66(C H2 Cl2)'
_chemical_formula_sum            'C118.66 H65.32 Cl1.32 N4 O24'
_chemical_formula_weight         1977.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-09-15 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.750(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9602(5)
_cell_length_b                   15.7483(5)
_cell_length_c                   20.3226(6)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6445
_cell_measurement_theta_min      2.4355
_cell_volume                     4650.7(3)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Apex2 (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.680
_diffrn_reflns_theta_min         1.654
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       prism
_exptl_crystal_F_000             2039
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13168
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1217P)^2^+2.1106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9605
_reflns_number_total             13168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03054d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7036700--7036702.cif.'
_cod_database_code               7036700
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014/6
_shelx_res_checksum              41068