Poly[(μ~3~-3,5-diisopropyl-4<i>H</i>-1,2,4-triazolato-κ^3^<i>N</i>:<i>N</i>':<i>N</i>'')silver(I)]
Cui, Guo-Gen; Yang, Xiao-Xi; Yang, Jian-Ping; Jiang, Xiang; Acta Crystallographica Section E 70 (2014) m189–; doi:10.1107/S1600536814008083

data_2239488
_publ_section_title
;
 Poly[(\m~3~-3,5-diisopropyl-4<i>H</i>-1,2,4-triazolato-\k^3^<i>N</i>:<i>N</i>':<i>N</i>'')silver(I)]
;
_journal_coeditor_code           XU5742
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_paper_doi               10.1107/S1600536814008083
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag (C8 H14 N3)]'
_chemical_formula_moiety         'C8 H14 Ag N3'
_chemical_formula_sum            'C8 H14 Ag N3'
_chemical_formula_weight         260.09
_chemical_name_systematic
Poly[(\m~3~-3,5-diisopropyl-4<i>H</i>-1,2,4-triazolato-\k^3^<i>N</i>:<i>N</i>':<i>N</i>'')silver(I)]
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.853(7)
_cell_length_b                   14.099(5)
_cell_length_c                   14.364(5)
_cell_measurement_reflns_used    6779
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.9
_cell_volume                     4223(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6151
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.247
_refine_ls_abs_structure_details 'Flack (1983), 645 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+5.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                1626
_reflns_number_total             1646
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5742sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4223(2)
_cod_database_code               2239488
_cod_database_fobs_code          2239488