A multifunctional proton-conducting and sensing pillar-layer framework based on [24-MC-6] heterometallic crown clusters
Xing Meng; Xue-Zhi Song; Shu-Yan Song; Guo-Cheng Yang; Min Zhu; Zhao-Min Hao; Shu-Na Zhao; Hong-Jie Zhang; Chem.Commun. 49 (2013) 8483–; doi:10.1039/c3cc44106g

data_7109746
_publ_section_title
;
 A multifunctional proton-conducting and sensing pillar-layer framework
 based on [24-MC-6] heterometallic crown clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              8483
_journal_paper_doi               10.1039/c3cc44106g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42.50 H49.50 N6.50 Na2 O20.50 Zn3'
_chemical_formula_sum            'C42.5 H49.5 N6.5 Na2 O20.5 Zn3'
_chemical_formula_weight         1221.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.000(3)
_cell_formula_units_Z            2
_cell_length_a                   14.700(2)
_cell_length_b                   14.700(4)
_cell_length_c                   13.252(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2480.0(9)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                1798
_reflns_number_total             2962
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc44106g.txt
_cod_data_source_block           1
_cod_original_cell_volume        2480.0(10)
_cod_original_sg_symbol_Hall     -P3
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'C42.50 H49.50 N6.50 Na2 O20.50 Zn3'
_cod_database_code               7109746