Extended visible photosensitivity of carboxyethyltin functionalized polyoxometalates with common organic dyes enabling enhanced photoelectric performance
Guo, Li-Ying; Li, Ying; Zhang, Yao; Li, Jian-Sheng; You, Wan-Sheng; Su, Fang; Zhu, Zai-Ming; Sang, Xiao-Jing; Zhang, Lan-Cui; RSC Adv. 7 (2017) 20685–; doi:10.1039/C7RA02353G

data_7228052
_publ_section_title
;
 Extended visible photosensitivity of carboxyethyltin functionalized
 polyoxometalates with common organic dyes enabling enhanced photoelectric
 performance
;
_journal_issue                   33
_journal_name_full               'RSC Adv.'
_journal_page_first              20685
_journal_paper_doi               10.1039/C7RA02353G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C18 H84 Cu2 N36 O116 P4 Sn2 W30,14H2O'
_chemical_formula_sum            'C18 H112 Cu2 N36 O130 P4 Sn2 W30'
_chemical_formula_weight         8917.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3227(7)
_cell_length_b                   32.2012(16)
_cell_length_c                   19.0960(10)
_cell_measurement_reflns_used    6318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      1.81
_cell_volume                     8171.8(7)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.805
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.719
_exptl_absorpt_correction_T_max  0.3980
_exptl_absorpt_correction_T_min  0.2296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    3.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7900
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.052
_platon_squeeze_details
;
;
_refine_diff_density_max         2.144
_refine_diff_density_min         -2.894
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       0.000017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         14381
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0443P)^2^+195.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9488
_reflns_number_total             14381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra02353g2.cif
_cod_data_source_block           SnR-Cu-P2W15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228052
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.230
_shelx_estimated_absorpt_t_max   0.398
_shelx_res_checksum              78073