Ion-Regulated Allosteric Binding of Fullerenes (C60 and C70) by Tetrathiafulvalene-Calix[4]pyrroles.
Davis, Christina M.; Lim, Jong Min; Larsen, Karina R.; Kim, Dong Sub; Sung, Young Mo; Lyons, Dani M.; Lynch, Vincent M.; Nielsen, Kent A.; Jeppesen, Jan O.; Kim, Dongho; Park, Jung Su; Sessler, Jonathan L.; Journal of the American Chemical Society 136 (2014) 10410–10417; doi:10.1021/ja504077f

data_4122224
_publ_section_title
;
 Ion-Regulated Allosteric Binding of Fullerenes (C60 and C70) by
 Tetrathiafulvalene-Calix[4]pyrroles.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10410
_journal_page_last               10417
_journal_paper_doi               10.1021/ja504077f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C68 H84 N4 S24, C60, C32 H68 N 1+, Cl 1-'
_chemical_formula_sum            'C160 H152 Cl N5 S24'
_chemical_formula_weight         2949.76
_chemical_name_common            '[TTF-C4P]-C60-TOACl'
_chemical_name_systematic
;
Tetrathiafulvalene-calix[4]pyrrole-C60-TOACl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.973(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.557(6)
_cell_length_b                   19.323(6)
_cell_length_c                   37.662(12)
_cell_measurement_reflns_used    30863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     14058(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            111339
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor.  T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1731
_refine_ls_number_reflns         24512
_refine_ls_number_restraints     10881
_refine_ls_restrained_S_all      1.884
_refine_ls_R_factor_all          0.2271
_refine_ls_R_factor_gt           0.1930
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4031
_refine_ls_wR_factor_ref         0.4166
_reflns_number_gt                18526
_reflns_number_total             24512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504077f_si_004.cif
_cod_data_source_block           TOAClC4KC60
_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/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122222--4122225.cif.
;
_cod_original_cell_volume        14059(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4122224