Two new silver triazole frameworks with polyoxometalate templates
Sha, JingQuan; Yang, Xi-Ya; Zhu, Pei-Pei; Lan, Ya-Qian; Sheng, Ning; RSC Adv.  (2016) –; doi:10.1039/C6RA23809B

data_7226963
_publ_section_title
;
 Two new silver triazole frameworks with polyoxometalate templates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23809B
_journal_year                    2016
_chemical_formula_moiety         'C12 H12 Ag5 Mo12 N18 O40 P'
_chemical_formula_sum            'C12 H12 Ag5 Mo12 N18 O40 P'
_chemical_formula_weight         2770.00
_space_group_crystal_system      trigonal
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.1615(3)
_cell_length_b                   12.1615(3)
_cell_length_c                   10.4558(5)
_cell_measurement_reflns_used    10628
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.282
_cell_measurement_theta_min      3.350
_cell_volume                     1339.25(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10628
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.282
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    4.630
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1262
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+24.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1053
_reflns_number_total             1262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23809b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1339.25(11)
_cod_database_code               7226963
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82893