Exfoliation of a Two-Dimensional Cationic Inorganic Network as a New Paradigm for High-Capacity CrVI-Anion Capture
Yang, Huimin; Fei, Honghan; Chem. Commun.  (2017) –; doi:10.1039/C7CC04375A

data_7120256
_publ_section_title
;
 Exfoliation of a Two-Dimensional Cationic Inorganic Network as a New
 Paradigm for High-Capacity CrVI-Anion Capture
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04375A
_journal_year                    2017
_chemical_formula_sum            'C2 H0 Cu2 O6 S'
_chemical_formula_weight         279.16
_chemical_name_common            TJU-1
_chemical_name_systematic        '[Cu4(OH)6][O3S(CH2)4SO3]'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.612(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6115(15)
_cell_length_b                   6.0587(12)
_cell_length_c                   10.068(2)
_cell_measurement_reflns_used    8205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.436
_cell_measurement_theta_min      3.638
_cell_volume                     341.62(13)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4382
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    6.504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         842
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0494P)^2^+0.9641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                798
_reflns_number_total             842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04375a2.cif
_cod_data_source_block           mo_160422a
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7120256