Two novel Anderson-type polyoxometalate-based metal-organic complexes with high-efficiency photocatalysis towards degradation of organic dyes under UV and visible light irradiation
Wang, Xiuli; Chang, Zhihan; Lin, Hongyan; Tian, Aixiang; Liu, Guocheng; Zhang, Juwen; Liu, Danna; RSC Adv.  (2015) –; doi:10.1039/C4RA15608K

data_7219360
_publ_section_title
;
 Two novel Anderson-type polyoxometalate-based metal-organic complexes
 with high-efficiency photocatalysis towards degradation of organic dyes
 under UV and visible light irradiation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15608K
_journal_year                    2015
_chemical_formula_sum            'C14 H25 Cr Cu Mo6 N4 O27'
_chemical_formula_weight         1372.56
_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
;
2015-01-13 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.269(5)
_cell_angle_beta                 94.582(4)
_cell_angle_gamma                90.228(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8870(17)
_cell_length_b                   10.112(3)
_cell_length_c                   22.292(6)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5785
_cell_measurement_theta_min      2.7797
_cell_volume                     1546.2(7)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8080
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.5785
_diffrn_reflns_theta_min         2.7797
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       STICK
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.438
_refine_diff_density_min         -4.447
_refine_diff_density_rms         0.382
_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     478
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0822
_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^)+(0.1190P)^2^+61.2973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                4176
_reflns_number_total             5809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15608k2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7219360