Assembly of multinuclear Ag complexes and Keggin polyoxometalates adjusted by organic ligands: syntheses, structures and luminescence
Shi, Zhen-yu; Peng, Jun; Li, Yang-guang; Zhang, Zhe-yu; Yu, Xia; Alimaje, Kundawlet; Wang, Xiang; CrystEngComm 15 (2013) 7583–; doi:10.1039/c3ce41312h

data_7211154
_publ_section_title
;
 Assembly of multinuclear Ag complexes and Keggin polyoxometalates
 adjusted by organic ligands: syntheses, structures and luminescence
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7583
_journal_paper_doi               10.1039/c3ce41312h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H22 Ag3 N10 O42 P W12'
_chemical_formula_weight         3683.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   20.222(5)
_cell_length_b                   20.222(5)
_cell_length_c                   14.199(5)
_cell_measurement_reflns_used    21347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.04
_cell_volume                     5806(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    24.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
R(int) was 0.10460 before and 0.03815 after correction.
Final absorption correction factors: Amin= 0.7334 and Amax= 1.2325.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6464
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.806
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0327P)^2^+66.5334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3657
_reflns_number_total             5095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41312h.txt
_cod_data_source_block           d2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P42/n
_cod_database_code               7211154