Bis(1,3-benzothiazol-2-amine-κ<i>N</i>^3^)silver(I) nitrate acetone solvate
Strasser, Christoph E.; de Jongh, Leigh-Anne; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 65 (2009) m265–m266; doi:10.1107/S1600536809004176

data_2221131
_publ_section_title
;
 Bis(1,3-benzothiazol-2-amine-\k<i>N</i>^3^)silver(I) nitrate acetone
 solvate
;
_journal_coeditor_code           LH2768
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m266
_journal_paper_doi               10.1107/S1600536809004176
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag (C7 H6 N2 S)2] N O3, C3 H6 O'
_chemical_formula_moiety         'C14 H12 Ag N4 S2 +, N O3 -, C3 H6 O'
_chemical_formula_sum            'C17 H18 Ag N5 O4 S2'
_chemical_formula_weight         528.35
_chemical_name_common
'Bis(2-aminobenzothiazol)silver(I) nitrate acetone solvate'
_chemical_name_systematic
;
Bis(1,3-benzothiazol-2-amine-\k<i>N</i>^3^)silver(I) nitrate acetone solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.867(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.096(4)
_cell_length_b                   5.8166(12)
_cell_length_c                   20.421(4)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.444
_cell_volume                     1979.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'X-SEED (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_publication_material
'X-SEED (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10935
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+10.016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                3594
_reflns_number_total             4046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2768.cif
_cod_data_source_block           I
_cod_original_cell_volume        1979.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221131
_cod_database_fobs_code          2221131