Polyoxometalate Cluster Sensitized with Copper-Viologen Framework for Efficient Degradation of Organic Dye in Ultraviolet, Visible, and Near-Infrared Light.
Sun, Xiaojuan; Zhang, Jie; Fu, Zhiyong; ACS applied materials & interfaces 10 (2018) 35671–35675; doi:10.1021/acsami.8b10777

data_4515321
_publ_section_title
;
 Polyoxometalate Cluster Sensitized with Copper-Viologen Framework for
 Efficient Degradation of Organic Dye in Ultraviolet, Visible, and
 Near-Infrared Light.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              35671
_journal_page_last               35675
_journal_paper_doi               10.1021/acsami.8b10777
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C68 H57 Cu2 N8 O53 P W12'
_chemical_formula_weight         4198.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.73(3)
_cell_angle_beta                 97.26(3)
_cell_angle_gamma                100.57(3)
_cell_formula_units_Z            2
_cell_length_a                   15.515(3)
_cell_length_b                   16.214(3)
_cell_length_c                   23.466(5)
_cell_measurement_reflns_used    70123
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      3.015
_cell_volume                     5753(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70123
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    12.400
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_description       Block
_exptl_crystal_F_000             3812
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.538
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.00036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         20080
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+58.6373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16207
_reflns_number_total             20080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b10777_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4515321
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.437
_shelxl_version_number           2014-3
_shelx_res_checksum              56398
_shelx_hkl_checksum              19824