Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures
Matsuno, Taisuke; Sato, Sota; Iizuka, Ryosuke; Isobe, Hiroyuki; Chem. Sci. 6 (2015) 909–; doi:10.1039/C4SC02812K

data_1517990
_publ_section_title
;
 Molecular recognition in curved \p-systems: effects of \p-lengthening of
 tubular molecules on thermodynamics and structures
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              909
_journal_paper_doi               10.1039/C4SC02812K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         '(C136 H136), C60, 1.82(C H Cl3)'
_chemical_formula_sum            'C197.82 H137.82 Cl5.46'
_chemical_formula_weight         2708.42
_chemical_name_common            C60_in_[4]CA
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.108(11)
_cell_length_b                   21.244(4)
_cell_length_c                   26.197(5)
_cell_measurement_reflns_used    21180
_cell_measurement_temperature    95.0(2)
_cell_volume                     29229(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'KEK ugui'
_computing_data_reduction        HKL2000
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    superflip
_diffrn_ambient_temperature      95.0(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
' 1.00 degrees, 1.0 sec, detector distance 60.00 mm, no attn.'
_diffrn_measurement_device_type  'PAD Pilatus 2M-F (Dectris)'
_diffrn_measurement_method       'oscillation method, \w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'KEK PF BL1A beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96000
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80181
_diffrn_reflns_theta_full        33.06
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11341
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.500
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4351
_refine_ls_number_reflns         39425
_refine_ls_number_restraints     2725
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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          0.3558
_refine_ls_wR_factor_ref         0.3849
_reflns_number_gt                26535
_reflns_number_total             39425
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4sc02812k2.cif
_cod_data_source_block           c2_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1517990.cif.
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1517990
_platon_squeeze_void_probe_radius 1.20