An unusual lamellar framework constructed from a tetracarboxylatocalix[4]arene with highly efficient metal-ion exchange
Li, Xiao-Tong; Li, Jing; Li, Meng; Liu, Ying-Ying; Song, Shu-Yan; Ma, Jian-Fang; CrystEngComm 16 (2014) 9520–; doi:10.1039/C4CE01463D

data_7218042
_publ_section_title
;
 An unusual lamellar framework constructed from a
 tetracarboxylatocalix[4]arene with highly efficient metal-ion exchange
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              9520
_journal_paper_doi               10.1039/C4CE01463D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C66 H92 Cd2 N2 O19, H2O'
_chemical_formula_sum            'C66 H94 Cd2 N2 O20'
_chemical_formula_weight         1460.23
_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                84.880(6)
_cell_angle_beta                 80.637(4)
_cell_angle_gamma                71.171(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9388(14)
_cell_length_b                   15.036(2)
_cell_length_c                   20.9814(12)
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.95342
_cell_volume                     3514.6(7)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+12.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                8091
_reflns_number_total             12125
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01463d2.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
'Adding full bibliography for 7218040--7218042.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7218042