An approach to networks based on coordination of alkyl-substituted cucurbit[5]urils and potassium ions
Li, Zhong-Fei; Liang, Li-Li; Wu, Feng; Zhou, Fa-Gen; Ni, Xin-Long; Feng, Xing; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Clegg, Jack K.; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang; CrystEngComm 15 (2013) 1994–; doi:10.1039/c3ce26491b

data_7209261
_publ_section_title
;
 An approach to networks based on coordination of alkyl-substituted
 cucurbit[5]urils and potassium ions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1994
_journal_paper_doi               10.1039/c3ce26491b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C45 H90 Cl2 K2 N20 O30'
_chemical_formula_weight         1540.37
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.186(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.2298(8)
_cell_length_b                   33.2253(11)
_cell_length_c                   29.4252(10)
_cell_measurement_temperature    223(2)
_cell_volume                     19696.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            120417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.9282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2149
_refine_ls_number_reflns         34310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                19251
_reflns_number_total             34310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26491b.txt
_cod_data_source_block           E
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209261