Constructing porous MOF based on the assembly of layer framework and p-sulfonatocalix[4]arene nanocapsule with proton-conductive property
Zheng, Guo-Li; Yang, Guo-Cheng; Song, Shu-Yan; Song, Xue-Zhi; Zhang, Hong-Jie; CrystEngComm 16 (2014) 64–; doi:10.1039/c2ce26075a

data_7214096
_publ_section_title
;
 Constructing porous MOF based on the assembly of layer framework and
 p-sulfonatocalix[4]arene nanocapsule with proton-conductive property
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              64
_journal_paper_doi               10.1039/c2ce26075a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C58 H40 Cu1.5 N6 O33 S4'
_chemical_formula_weight         1572.51
_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                70.1290(10)
_cell_angle_beta                 70.3930(10)
_cell_angle_gamma                89.5450(10)
_cell_formula_units_Z            2
_cell_length_a                   17.0111(11)
_cell_length_b                   17.6763(12)
_cell_length_c                   20.7596(15)
_cell_measurement_temperature    193(2)
_cell_volume                     5490.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       '\w 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1603
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         19243
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0929
_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^)+(0.1803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2537
_refine_ls_wR_factor_ref         0.2774
_reflns_number_gt                9901
_reflns_number_total             19243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26075a.txt
_cod_data_source_block           1
_cod_original_cell_volume        5490.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H40 Cu1.50 N6 O33 S4'
_cod_database_code               7214096