A series of 3D PW12O403−-based AgI‒bis(triazole) complexes containing different multinuclear loops: syntheses, structures and properties
Wang, Xiuli; Zhao, Dan; Tian, Aixiang; Ying, Jun; CrystEngComm 15 (2013) 4516–; doi:10.1039/c3ce40375k

data_7210182
_publ_section_title
;
 A series of 3D PW12O403&#x2212;-based AgI--bis(triazole) complexes
 containing different multinuclear loops: syntheses, structures and
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4516
_journal_paper_doi               10.1039/c3ce40375k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H25 Ag4 N12 O40 P W12'
_chemical_formula_weight         3694.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.611(5)
_cell_length_b                   20.693(5)
_cell_length_c                   14.874(5)
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      24.9717
_cell_measurement_theta_min      2.3717
_cell_volume                     2513.9(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16111
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    28.990
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         5.145
_refine_diff_density_min         -3.772
_refine_diff_density_rms         0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0336P)^2^+167.1881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                4637
_reflns_number_total             6245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40375k.txt
_cod_data_source_block           2
_cod_original_cell_volume        2513.9(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210182