A three-dimensional chiral crystal structure constructed from a chiral triazolate ligand showing an SrSi~2~ topology: poly[bis(μ~3~-3,5-diethyl-1,2,4-triazolato-κ^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)trisilver nitrate]
Jiang, Feng; Dai, Lin; Shi, Yiqiang; Wang, Zhixiang; Acta Crystallographica Section C 69 (2013) 1485–1487; doi:10.1107/S0108270113029788

data_2019326
_publ_section_title
;
 A three-dimensional chiral crystal structure constructed from a chiral
 triazolate ligand showing an SrSi~2~ topology:
 poly[bis(\m~3~-3,5-diethyl-1,2,4-triazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)trisilver
 nitrate]
;
_journal_coeditor_code           YF3050
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1485
_journal_page_last               1487
_journal_paper_doi               10.1107/S0108270113029788
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag3 (C6 H10 N3)2] N O3'
_chemical_formula_moiety         'C12 H20 Ag3 N6 +, N O3 -'
_chemical_formula_sum            'C12 H20 Ag3 N7 O3'
_chemical_formula_weight         633.96
_chemical_name_systematic
'Poly[bis(\m~3~-3,5-diethyl-1,2,4-triazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)trisilver nitrate]'
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.628(3)
_cell_length_b                   8.628(3)
_cell_length_c                   24.621(10)
_cell_measurement_reflns_used    907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.676
_cell_measurement_theta_min      2.551
_cell_volume                     1832.8(12)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
2005)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9189
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.183
_diffrn_reflns_theta_min         2.501
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.721
_refine_ls_abs_structure_details
;
Flack x determined using 577 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0301P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                1606
_reflns_number_total             1656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1832.8(15)
_cod_database_code               2019326
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.700
_shelx_hkl_checksum              12267
_shelx_res_checksum              73131
_shelxl_version_number           20.13