Polyoxometalate-directed assembly of various multinuclear metal‒organic complexes with 4-amino-1,2,4-triazole and selective photocatalysis for organic dye degradation
Wang, Xiu-Li; Gong, Chun-Hua; Zhang, Ju-Wen; Liu, Guo-Cheng; Kan, Xiao-Min; Xu, Na; CrystEngComm 17 (2015) 4179–; doi:10.1039/C5CE00411J

data_7220352
_publ_section_title
;
 Polyoxometalate-directed assembly of various multinuclear metal--organic
 complexes with 4-amino-1,2,4-triazole and selective photocatalysis for
 organic dye degradation
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4179
_journal_paper_doi               10.1039/C5CE00411J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C12 H38 Cu2 N24 O47 Si W12'
_chemical_formula_weight         3631.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.215(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.331(12)
_cell_length_b                   13.2839(9)
_cell_length_c                   26.055(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.74
_cell_volume                     5991(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15028
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    23.770
_exptl_absorpt_correction_T_max  0.1153
_exptl_absorpt_correction_T_min  0.0997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    4.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6452
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.201
_refine_diff_density_min         -4.052
_refine_diff_density_rms         0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+8508.7236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.2838
_reflns_number_gt                4931
_reflns_number_total             5310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00411j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7220351--7220355.cif.'
_cod_original_cell_volume        5991.2(7)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7220352