A Dihalide‒Decahydrate Cluster of [X2(H2O)10]2‒in a Supramolecular Architecture of {[Na2(H2O)6(H2O@TMEQ[6])]·2(C6H5NO3)}X2(H2O)10(TMEQ[6] = α,α′,δ,δ′-Tetramethylcucurbit[6]uril; X = Cl, Br)
Chen, Wen-jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 13 (2013) 2507–; doi:10.1021/cg400227k

data_4507832
_publ_section_title
;
 A Dihalide--Decahydrate Cluster of [X2(H2O)10]2--in a Supramolecular
 Architecture of
 {[Na2(H2O)6(H2O@TMEQ[6])]&#x00B7;2(C6H5NO3)}X2(H2O)10(TMEQ[6] =
 \a,\a&#x2032;,\d,\d&#x2032;-Tetramethylcucurbit[6]uril; X = Cl, Br)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2507
_journal_paper_doi               10.1021/cg400227k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C52 H86 Cl2 N26 Na2 O35'
_chemical_formula_weight         1752.35
_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                 127.316(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.958(2)
_cell_length_b                   24.461(5)
_cell_length_c                   15.593(6)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     3627.4(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19873
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0499P)^2^+2.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                5897
_reflns_number_total             6366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400227k_si_002.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        3627.4(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507832