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_7210183
_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            'C8 H27 N6 O46 P W12'
_chemical_formula_weight         3180.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.07
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.252(2)
_cell_length_b                   13.5088(14)
_cell_length_c                   38.953(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.9717
_cell_measurement_theta_min      2.3717
_cell_volume                     10290.3(18)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    26.847
_exptl_absorpt_correction_T_max  0.002
_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    4.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10600
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3718
_reflns_number_total             9057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40375k.txt
_cod_data_source_block           3
_cod_original_cell_volume        10290.5(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7210183