Topological analysis of the three-dimensional coordination polymer poly[(μ~4~-azido)[μ~4~-5-(pyridin-4-yl)tetrazolido]disilver(I)]
Meng, Gao-Xiang; Feng, Ya-Min; Huang, Xin-Tang; Acta Crystallographica Section C 70 (2014) 823–827; doi:10.1107/S2053229614016702

data_2019634
_publ_section_title
;
 Topological analysis of the three-dimensional coordination polymer
 poly[(\m~4~-azido)[\m~4~-5-(pyridin-4-yl)tetrazolido]disilver(I)]
;
_journal_coeditor_code           SK3549
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              823
_journal_page_last               827
_journal_paper_doi               10.1107/S2053229614016702
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag2 (C6 H4 N4) (N3)]'
_chemical_formula_moiety         'C6 H4 Ag2 N8'
_chemical_formula_sum            'C6 H4 Ag2 N8'
_chemical_formula_weight         403.91
_chemical_name_systematic
;
Poly[(\m~4~-azido)[\m~4~-5-(pyridin-4-yl)tetrazolido]disilver(I)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   12.6308(9)
_cell_length_b                   3.6509(3)
_cell_length_c                   20.0499(15)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      3.23
_cell_volume                     924.58(12)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6266
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.217
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.802
_refine_ls_abs_structure_details 'Flack (1983), 1074 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0269P)^2^+1.5374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2040
_reflns_number_total             2244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3549sup1.cf
_cod_data_source_block           I
_cod_database_code               2019634
_cod_database_fobs_code          2019634