A Novel Carboxyethyltin Functionalized Sandwich-type Germanotungstate: Synthesis, Crystal Structure, Photosensitivity, and Application in Dye-Sensitized Solar Cells.
Sang, Xiaojing; Li, Jiansheng; Zhang, Lancui; Wang, Zanjiao; Chen, Weilin; Zhu, Zaiming; Su, Zhongmin; Wang, Enbo; ACS applied materials & interfaces 6 (2014) 7876–7884; doi:10.1021/am501192f

data_4510564
_publ_section_title
;
 A Novel Carboxyethyltin Functionalized Sandwich-type Germanotungstate:
 Synthesis, Crystal Structure, Photosensitivity, and Application in
 Dye-Sensitized Solar Cells.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              7876
_journal_page_last               7884
_journal_paper_doi               10.1021/am501192f
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C16 H70 Ge2 Mn2 N30 O72 Sn2 W18,8H2O'
_chemical_formula_sum            'C16 H86 Ge2 Mn2 N30 O80 Sn2 W18'
_chemical_formula_weight         5780.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.658(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.208(3)
_cell_length_b                   17.737(4)
_cell_length_c                   24.861(5)
_cell_measurement_reflns_used    1809
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.27
_cell_volume                     4852.4(19)
_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-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.1405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23694
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    22.720
_exptl_absorpt_correction_T_max  0.3378
_exptl_absorpt_correction_T_min  0.1468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5154
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.514
_refine_diff_density_min         -3.027
_refine_diff_density_rms         0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4967
_reflns_number_total             8538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am501192f_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510564.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510564