A series of POM/Ag-based hybrids: distinct forms and assembly of [AgxLy] complexes through combinational effects of POM and isomeric ligands
Zhu, Min; Su, Sheng-Qun; Song, Xue-Zhi; Hao, Zhao-Min; Song, Shu-Yan; Zhang, Hong-Jie; CrystEngComm 14 (2012) 6452–; doi:10.1039/c2ce25979f

data_7208792
_publ_section_title
;
 A series of POM/Ag-based hybrids: distinct forms and assembly of [AgxLy]
 complexes through combinational effects of POM and isomeric ligands
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6452
_journal_paper_doi               10.1039/c2ce25979f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C112 H162.2 Ag7 N32 Na2 O147.6 P4 W36'
_chemical_formula_weight         11861.61
_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                95.9410(10)
_cell_angle_beta                 100.6390(10)
_cell_angle_gamma                115.4790(10)
_cell_formula_units_Z            1
_cell_length_a                   15.0870(8)
_cell_length_b                   15.3430(8)
_cell_length_c                   26.0420(14)
_cell_measurement_reflns_used    13481
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      0.81
_cell_volume                     5233.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      187(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31508
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    20.462
_exptl_absorpt_correction_T_max  0.046
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5091.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         4.662
_refine_diff_density_min         -4.467
_refine_diff_density_rms         0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         20538
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                13481
_reflns_number_total             20961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25979f.txt
_cod_data_source_block           3
_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_original_formula_sum        'C112 H162.2 Ag7 Na2 N32 O147.6 P4 W36'
_cod_database_code               7208792