Guest-containing supramolecular isomers of silver(i) 3,5-dialkyl-1,2,4-triazolates: syntheses, structures, and structural transformation behaviours
Yang, Xiao; Wang, Yu; Zhou, Hao-Long; Liu, Yi-Jiang; He, Chun-Ting; Lin, Rui-Biao; Zhang, Jie-Peng; CrystEngComm 17 (2015) 8843–; doi:10.1039/C5CE00004A

data_7223773
_publ_section_title
;
 Guest-containing supramolecular isomers of silver(i)
 3,5-dialkyl-1,2,4-triazolates: syntheses, structures, and structural
 transformation behaviours
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8843
_journal_paper_doi               10.1039/C5CE00004A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H56 Ag5 N15'
_chemical_formula_weight         1238.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-31 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4147(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.365(5)
_cell_length_b                   9.329(4)
_cell_length_c                   20.985(10)
_cell_measurement_temperature    153(2)
_cell_volume                     2206.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10246
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.6646
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          2.222
_refine_ls_shift/su_mean         0.105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+4.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                4523
_reflns_number_total             4943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00004a2.cif
_cod_data_source_block           2b
_cod_original_cell_volume        2206.4(17)
_cod_database_code               7223773