Tetrachloride transition-metal dianion-induced coordination and supramolecular self-assembly of strontium dications to cucurbit[8]uril
Liang, Li-Li; Chen, Kai; Ji, Ning-Ning; Cheng, Xiao-Jie; Zhao, Yi; Xiao, Xin; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; CrystEngComm 15 (2013) 2416–; doi:10.1039/c3ce27004a

data_7209707
_publ_section_title
;
 Tetrachloride transition-metal dianion-induced coordination and
 supramolecular self-assembly of strontium dications to cucurbit[8]uril
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2416
_journal_paper_doi               10.1039/c3ce27004a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C36 H90 Cd3 Cl6 N24 O39'
_chemical_formula_weight         2033.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.08(3)
_cell_angle_beta                 105.57(5)
_cell_angle_gamma                104.49(5)
_cell_formula_units_Z            1
_cell_length_a                   12.60(3)
_cell_length_b                   12.647(14)
_cell_length_c                   12.733(13)
_cell_measurement_temperature    223(2)
_cell_volume                     1759(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.7807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3150
_refine_ls_wR_factor_ref         0.3672
_reflns_number_gt                4036
_reflns_number_total             5828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27004a.txt
_cod_data_source_block           complex02
_cod_original_cell_volume        1759(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209707