Alignment of paired molecules of C60 within a hexagonal platform networked through hydrogen-bonds.
Hisaki, Ichiro; Nakagawa, Shoichi; Sato, Hiroyasu; Tohnai, Norimitsu; Chemical communications (Cambridge, England) 52 (2016) 9781–9784; doi:10.1039/c6cc04310k

data_7124740
_publ_section_title
;
 Alignment of paired molecules of C60 within a hexagonal platform
 networked through hydrogen-bonds.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9781
_journal_page_last               9784
_journal_paper_doi               10.1039/c6cc04310k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'(C72 H36 O12), (C60), 2(C3 H7 N O), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C162 H66 Cl8 N2 O14'
_chemical_formula_weight         2547.93
_chemical_name_systematic
'hexakis(carboxyphenyl)dodecadehydrotribenzo[18]annulene, fullerene, N,N-dimethylformamide, 1,2,4-trichlorobenzene 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.242(3)
_cell_angle_beta                 95.588(3)
_cell_angle_gamma                115.579(4)
_cell_formula_units_Z            2
_cell_length_a                   16.2768(7)
_cell_length_b                   16.3003(7)
_cell_length_c                   23.6077(8)
_cell_measurement_reflns_used    15664
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.11
_cell_measurement_theta_min      3.21
_cell_volume                     5575.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77670
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.031
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41o (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.513
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1542
_refine_ls_number_reflns         20249
_refine_ls_number_restraints     834
_refine_ls_R_factor_all          0.2061
_refine_ls_R_factor_gt           0.1414
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3894
_refine_ls_wR_factor_ref         0.4453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10985
_reflns_number_total             20254
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc04310k2.cif
_cod_data_source_block           T18-C60-2
_cod_database_code               7124740
_shelx_res_checksum              79507
_shelx_hkl_checksum              52236
_solvent_exptl_crystal_recrystallization_method 'DMF, 1,2,4-trichlorobenzene'