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_7116530
_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            'C16 H77 Cu Er N12 O85 Si2 W22'
_chemical_formula_weight         6129.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.006(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.142(6)
_cell_length_b                   24.362(7)
_cell_length_c                   21.693(6)
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.76
_cell_volume                     9992(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0774
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59396
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    26.379
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 - Bruker AXS was used for absorption correction. wR2(int) was 0.1618 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.4797. The  Lambda/2 correction factor is 0.0015.'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.075
_exptl_crystal_density_meas      4.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         4.006
_refine_diff_density_min         -3.397
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         19612
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                13782
_reflns_number_total             19612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09569c2.cif
_cod_data_source_block           Er-4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7116530