A series of polyoxometalate-based compounds including infinite Ag belts and circles constructed by two tolyl-1H-tetrazole isomers
Tian, Aixiang; Hou, Xue; Ying, Jun; Liu, Guocheng; Yang, Yang; Ning, Yali; Li, Tianjiao; Wang, Xiuli; RSC Adv.  (2015) –; doi:10.1039/C5RA07107K

data_7220591
_publ_section_title
;
 A series of polyoxometalate-based compounds including infinite Ag belts
 and circles constructed by two tolyl-1H-tetrazole isomers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07107K
_journal_year                    2015
_chemical_formula_sum            'C80 H70 Ag15 K2 Mo24 N40 O82 P2'
_chemical_formula_weight         6964.51
_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
;
2015-01-28 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                83.042(7)
_cell_angle_beta                 77.036(7)
_cell_angle_gamma                64.534(6)
_cell_formula_units_Z            1
_cell_length_a                   14.554(5)
_cell_length_b                   14.649(5)
_cell_length_c                   20.459(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3836(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1732
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20778
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3267
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.579
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0916
_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^)+(0.1203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                6470
_reflns_number_total             13071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07107k2.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220591