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_7124742
_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, 3(C6 H4 Cl2), C3 H7 N O'
_chemical_formula_sum            'C93 H55 Cl6 N O13'
_chemical_formula_weight         1607.08
_chemical_name_systematic
'hexakis(carboxyphenyl)dodecadehydrotribenzo[18]annulene 1,2-dichlorobenzene N,N-dimethylformamide 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
;
2016-06-23 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.880(2)
_cell_angle_beta                 90.0510(19)
_cell_angle_gamma                98.3470(19)
_cell_formula_units_Z            2
_cell_length_a                   12.0893(3)
_cell_length_b                   17.1939(4)
_cell_length_c                   24.6711(6)
_cell_measurement_reflns_used    22864
_cell_measurement_temperature    213
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      1.89
_cell_volume                     4899.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'SPring-8, BL38B1, CCD(MX225HE Rayonix)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30849
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.747
_diffrn_reflns_theta_min         1.889
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         15945
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.000
_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          0.3936
_refine_ls_wR_factor_ref         0.4149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13699
_reflns_number_total             15945
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc04310k2.cif
_cod_data_source_block           T18-oDCB
_cod_database_code               7124742
_shelx_res_checksum              24373
_shelx_hkl_checksum              27814
_platon_squeeze_void_probe_radius 1.20
_solvent_exptl_crystal_recrystallization_method
'1,2-dichlorobenzene, N,N-dimethylformamide'