Crystal structure of <i>catena</i>-poly[[(<i>N</i>,<i>N</i>-diethyl-3-mesitylsulfonyl-1<i>H</i>-1,2,4-triazole-1-carboxamide-κ<i>N</i>^1^)silver(I)]-μ-nitrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]
Park, Hyunjin; Kwon, Eunjin; Yoon, Il; Kim, Jineun; Acta Crystallographica Section E 72 (2016) 1610–1613; doi:10.1107/S2056989016016662

data_2241890
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[(<i>N</i>,<i>N</i>-diethyl-3-mesitylsulfonyl-1<i>H</i>-1,2,4-triazole-1-carboxamide-\k<i>N</i>^1^)silver(I)]-\m-nitrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1610
_journal_page_last               1613
_journal_paper_doi               10.1107/S2056989016016662
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag (C16 H22 N4 O3 S) (N O3)]'
_chemical_formula_moiety         'C16 H22 Ag N5 O6 S'
_chemical_formula_sum            'C16 H22 Ag N5 O6 S'
_chemical_formula_weight         520.31
_chemical_name_systematic
<i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-diethyl-3-mesitylsulfonyl-1<i>H</i>-1,2,4-triazole-1-carboxamide-\k<i>N</i>^1^)silver(I)]-\m-nitrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0947(2)
_cell_length_b                   31.0133(6)
_cell_length_c                   7.19340(10)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.33
_cell_volume                     2028.95(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17454
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1577 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                4259
_reflns_number_total             4760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2117sup1.cif
_cod_data_source_block           I
_cod_database_code               2241890
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              24653
_shelx_res_checksum              83035
_cod_database_fobs_code 2241890