Two novel octamolybdate nanoclusters as catalysts for dye degradation by air under room conditions.
Najafi, Mahnaz; Abbasi, Alireza; Masteri-Farahani, Majid; Janczak, Jan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6089–6097; doi:10.1039/c4dt03377a

data_7034043
_publ_section_title
;
 Two novel octamolybdate nanoclusters as catalysts for dye degradation by
 air under room conditions.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6089
_journal_page_last               6097
_journal_paper_doi               10.1039/c4dt03377a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H16 Cu Mo8 N4 O26, 2(H4 N)'
_chemical_formula_sum            'C20 H24 Cu Mo8 N6 O26'
_chemical_formula_weight         1595.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-04 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.635(5)
_cell_angle_beta                 100.924(6)
_cell_angle_gamma                108.981(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7964(5)
_cell_length_b                   10.4432(5)
_cell_length_c                   13.0463(10)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.87
_cell_volume                     950.96(12)
_computing_cell_refinement
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_data_collection
;
Oxford Diffraction Poland (2008). CrysAlis CCD, Version 171.32.6
;
_computing_data_reduction
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11049
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_meas      2.785
_exptl_crystal_density_method    piknometric
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+3.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3432
_reflns_number_total             4702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03377a2.cif
_cod_data_source_block           mn7
_cod_depositor_comments
'Adding full bibliography for 7034043--7034044.cif.'
_cod_original_cell_volume        950.96(11)
_cod_database_code               7034043