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_7211153
_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            'C30 H33 Ag7 Cl N20 O40 P W11'
_chemical_formula_weight         4157.44
_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
_cell_angle_alpha                106.5030(10)
_cell_angle_beta                 95.4970(10)
_cell_angle_gamma                99.0920(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7243(13)
_cell_length_b                   14.7895(15)
_cell_length_c                   19.0990(19)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.25
_cell_volume                     3365.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0269
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16830
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    20.865
_exptl_absorpt_correction_T_max  0.007
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker, 2003) was used for absorption correction.
R(int) was 0.1098 before and 0.0392 after correction. 
The Ratio of minimum to maximum transmission is 0.4355.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3678
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         5.890
_refine_diff_density_min         -3.254
_refine_diff_density_rms         0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     728
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+45.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                8874
_reflns_number_total             11668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41312h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7211153