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_7218040
_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         'C60 H77 Zn2 O17, H2N(CH3)2, H2O'
_chemical_formula_sum            'C62 H87 N O18 Zn2'
_chemical_formula_weight         1265.07
_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                103.942(10)
_cell_angle_beta                 100.864(8)
_cell_angle_gamma                93.222(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2409(6)
_cell_length_b                   13.5072(7)
_cell_length_c                   20.2897(14)
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1832
_cell_measurement_theta_min      3.0674
_cell_volume                     3179.3(4)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         11180
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0652P)^2^+2.2314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                8794
_reflns_number_total             11180
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01463d2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7218040--7218042.cif.'
_cod_original_cell_volume        3179.3(3)
_cod_database_code               7218040