The synthesis of networks based on the coordination of cucurbit[8]urils and alkali or alkaline earth ions in the presence of the polychloride transition-metal anions
Ji, Ning-Ning; Cheng, Xiao-Jie; Liang, Li-Li; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Zhu, Qian-Jiang; CrystEngComm 15 (2013) 7709–; doi:10.1039/c3ce40840j

data_7210865
_publ_section_title
;
 The synthesis of networks based on the coordination of cucurbit[8]urils
 and alkali or alkaline earth ions in the presence of the polychloride
 transition-metal anions
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7709
_journal_paper_doi               10.1039/c3ce40840j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C144 H436 Cl4 N96 O194 Rb4'
_chemical_formula_weight         7101.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.879(8)
_cell_length_b                   21.879(8)
_cell_length_c                   52.67(4)
_cell_measurement_temperature    223(2)
_cell_volume                     21835(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD 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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            52887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11220
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.091
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0894
_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^)+(0.1539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2640
_reflns_number_gt                4122
_reflns_number_total             9398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40840j.txt
_cod_data_source_block           CCDC931659
_cod_depositor_comments
;

2018-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H218 Cl2 N48 O97 Rb2'
_cod_original_formula_weight         3550.78
_cod_original_formula_moiety         'C72 H74 N48 O25 Rb2, 2Cl, 72(H2 O)'
_cod_original_formula_units_Z            6
_cod_original_cell_volume        21832(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7210865