Polyoxometalates-based heterometallic organic-inorganic hybrid materials for rapid adsorption and selective separation of methylene blue from aqueous solutions
Fei-Yan Yi; Wei Zhu; Song Dang; Jian-Ping Li; Dai Wu; Yun-hui Li; Zhong-Ming Sun; Chem.Commun. 51 (2015) 3336–; doi:10.1039/C4cc09569C

data_7116529
_publ_section_title
;
 Polyoxometalates-based heterometallic organic-inorganic hybrid materials
 for rapid adsorption and selective separation of methylene blue from
 aqueous solutions
;
_journal_name_full               Chem.Commun.
_journal_page_first              3336
_journal_paper_doi               10.1039/C4cc09569C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C26 H126 Cu6 Er2 N24 O97 Si2 W22'
_chemical_formula_weight         7144.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   43.425(3)
_cell_length_b                   43.548(3)
_cell_length_c                   25.625(2)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.32
_cell_volume                     48459(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0792
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75181
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    23.320
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS was used for absorption correction. wR2(int) was 0.1861 before and 0.0865 after correction. The Ratio of minimum to maximum transmission is 0.3032. The  Lambda/2 correction factor is 0.0015.'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    3.917
_exptl_crystal_density_meas      3.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             51072
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.303
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.376
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1454
_refine_ls_number_reflns         23546
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                19472
_reflns_number_total             23546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09569c2.cif
_cod_data_source_block           Er-3
_cod_original_cell_volume        48461(6)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7116529