Structure refinement and photocatalytic properties of porous POMCPs by selecting the isomerous PYTTZ.
Li, Liang; Sun, Jing-Wen; Sha, Jing-Quan; Li, Guang-Ming; Yan, Peng-Fei; Wang, Cheng; Yu, Lian; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1948–1954; doi:10.1039/c4dt02960g

data_7033164
_publ_section_title
;
 Structure refinement and photocatalytic properties of porous POMCPs by
 selecting the isomerous PYTTZ.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1948
_journal_page_last               1954
_journal_paper_doi               10.1039/c4dt02960g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C27 H15 Ag4 N21 O40 Si W12, 4(O)'
_chemical_formula_sum            'C27 H15 Ag4 N21 O44 Si W12'
_chemical_formula_weight         4003.25
_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
;
2014-11-17 deposited with the CCDC.
2014-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                83.501(5)
_cell_angle_beta                 86.396(5)
_cell_angle_gamma                84.963(5)
_cell_formula_units_Z            2
_cell_length_a                   11.614(5)
_cell_length_b                   12.122(5)
_cell_length_c                   23.230(5)
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5613
_cell_measurement_theta_min      2.9892
_cell_volume                     3232(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Diamond 3.2e and 3D max'
_computing_publication_material  'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'CrysAlisPro, Agilent Technologies'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    22.569
_exptl_absorpt_correction_T_max  0.007
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3532
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.808
_refine_diff_density_min         -3.109
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0407P)^2^+10.9655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                9126
_reflns_number_total             11380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02960g2.cif
_cod_data_source_block           compound1
_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/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033164--7033165.cif.
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7033164