Cationic M2L4cages for perchlorate removal from aqueous solutions and preferential perchlorate incorporation in hydrophilic solutions
Sone, Eriko; Sato, Moeko; Mochizuki, Masaru; Kamio, Chihiro; Yamanishi, Katsunori; Kondo, Mitsuru; CrystEngComm 18 (2016) 5004–; doi:10.1039/C6CE00267F

data_7224736
_publ_section_title
;
 Cationic M2L4cages for perchlorate removal from aqueous solutions and
 preferential perchlorate incorporation in hydrophilic solutions
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5004
_journal_paper_doi               10.1039/C6CE00267F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C100 H98 Br2 Cu2 N16 O5 S'
_chemical_formula_sum            'C100 H98 Br2 Cu2 N16 O5 S'
_chemical_formula_weight         1922.94
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.918(2)
_cell_length_b                   16.918(2)
_cell_length_c                   32.534(5)
_cell_measurement_reflns_used    17727
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     9312(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            66405
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.510
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         3.028
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3976.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0100P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                4134
_reflns_number_total             5355
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ce00267f1.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7224734--7224737.cif.'
_cod_database_code               7224736