A New POM-MOF hybrid Microporous Material with Ultrahigh Thermal Stability And Selective Adsorption of Organic Dyes
Huo, Miao; Yang, Wenbin; Zhang, Hai-Long; Zhang, Lei; Liao, Jian-Zhen; Lin, Lang; Lu, Can-Zhong; RSC Adv.  (2016) –; doi:10.1039/C6RA10422C

data_7227129
_publ_section_title
;
 A New POM-MOF hybrid Microporous Material with Ultrahigh Thermal
 Stability And Selective Adsorption of Organic Dyes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA10422C
_journal_year                    2016
_chemical_formula_moiety
'(C2H8N) (PW12O40) (Cu2(C26H18N4)2) (C3H7NO)4 (H2O)6'
_chemical_formula_sum            'C66 H84 Cu2 N13 O50 P W12'
_chemical_formula_weight         4223.71
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-24 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9629(3)
_cell_length_b                   26.9629(3)
_cell_length_c                   27.5365(4)
_cell_measurement_reflns_used    15326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1970
_cell_measurement_theta_min      3.9660
_cell_volume                     20019.0(4)
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34410
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.240
_diffrn_reflns_theta_min         6.105
_exptl_absorpt_coefficient_mu    26.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.14443
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_description       block
_exptl_crystal_F_000             15456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+460.8347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4190
_reflns_number_total             4809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra10422c2.cif
_cod_data_source_block           1216-x19_sq
_cod_original_cell_volume        20018.9(5)
_cod_database_code               7227129
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71162
_shelx_fab_checksum              48922