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_7226962
_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         'C16 H16 Ag10 Mo12 N24 O44 P'
_chemical_formula_sum            'C16 H16 Ag10 Mo12 N24 O44 P'
_chemical_formula_weight         3509.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                79.160(3)
_cell_angle_beta                 66.215(3)
_cell_angle_gamma                72.255(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0695(4)
_cell_length_b                   12.3229(5)
_cell_length_c                   13.1699(5)
_cell_measurement_reflns_used    20476
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.312
_cell_measurement_theta_min      3.303
_cell_volume                     1561.31(11)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.312
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.515
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.733
_exptl_crystal_description       block
_exptl_crystal_F_000             1621
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6088
_reflns_number_total             8536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23809b2.cif
_cod_data_source_block           shelx
_cod_database_code               7226962
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21907