Designed synthesis of a series of zwitterion-polyoxometalate hybrid materials for selective scavenging and photolysis of dyes.
Ou, Sha; Zheng, Jun-Ping; Kong, Guo-Qiang; Wu, Chuan-De; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7862–7869; doi:10.1039/c5dt00577a

data_7034424
_publ_section_title
;
 Designed synthesis of a series of zwitterion-polyoxometalate hybrid
 materials for selective scavenging and photolysis of dyes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7862
_journal_page_last               7869
_journal_paper_doi               10.1039/c5dt00577a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H32 B N8 O48 W12 Zn'
_chemical_formula_weight         3699.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2015-03-10 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.761(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.949(12)
_cell_length_b                   31.1225(14)
_cell_length_c                   19.7567(14)
_cell_measurement_reflns_used    18815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      3.28
_cell_volume                     12695(7)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'Diamond 3.1a (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18815
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.28
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.069
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6588
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
About three [(CH~3~)~2~NH~2~]^+^, four DMF and four water lattice 
guests were removed from the formula unit by the SQUEEZE process.
;
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10464
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0843
_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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                3873
_reflns_number_total             10464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00577a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034421--7034425.cif.'
_cod_original_cell_volume        12695(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7034424