Size-matched recognition of large anions by cyanostar macrocycles is saved when solvent-bias is avoided.
Qiao, Bo; Anderson, Joseph R.; Pink, Maren; Flood, Amar H.; Chemical communications (Cambridge, England) 52 (2016) 8683–8686; doi:10.1039/c6cc03463b

data_7124673
_publ_section_title
;
 Size-matched recognition of large anions by cyanostar macrocycles is
 saved when solvent-bias is avoided.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8683
_journal_page_last               8686
_journal_paper_doi               10.1039/c6cc03463b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C105 H105 N5'
_chemical_formula_weight         1436.93
_chemical_name_common            iPrCS
_chemical_name_systematic        pentaisopropylcyanostar
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.7165(18)
_cell_length_b                   16.1948(8)
_cell_length_c                   39.103(2)
_cell_measurement_temperature    100(2)
_cell_volume                     20718.2(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            138345
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.411
_diffrn_reflns_theta_min         0.705
_exptl_absorpt_coefficient_mu    0.035
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_F_000             6160
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.558
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         18282
_refine_ls_number_restraints     4511
_refine_ls_restrained_S_all      2.399
_refine_ls_R_factor_all          0.2476
_refine_ls_R_factor_gt           0.1623
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4146
_refine_ls_wR_factor_ref         0.4414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9000
_reflns_number_total             18282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03463b2.cif
_cod_data_source_block           s15100
_cod_original_cell_volume        20718.0(19)
_cod_database_code               7124673
_shelxl_version_number           2014-3
_shelx_res_checksum              99715
_shelx_hkl_checksum              34806
_solvent_exptl_crystal_recrystallization_method 'cloroform, methanol'