#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/68/2226839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226839
loop_
_publ_author_name
'Zhao, Jiong-Peng'
'Liu, Fu-Chen'
_publ_section_title
;
 Poly[(μ₄-1,2,3-benzothiadiazole-7-carboxylato)silver(I)]
;
_journal_coeditor_code           DN2580
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m974
_journal_paper_doi               10.1107/S1600536810027029
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C7 H3 N2 O2 S)]'
_chemical_formula_moiety         'C7 H3 Ag N2 O2 S'
_chemical_formula_sum            'C7 H3 Ag N2 O2 S'
_chemical_formula_weight         287.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8332(12)
_cell_length_b                   14.786(3)
_cell_length_c                   8.6377(17)
_cell_measurement_reflns_used    6859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.5
_cell_volume                     743.5(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection
'SCXmini Benchtop Crystallography System Software (Rigaku, 2006)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'ω 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6233
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0410
_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/[σ²(Fo²)+(0.0199P)²+2.3752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                1144
_reflns_number_total             1291
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2580.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226839
_cod_database_fobs_code          2226839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.22834(8) 0.54824(3) 0.55500(6) 0.04253(19) Uani d . 1 . .
S S1 0.8176(2) 0.67965(9) 0.27803(16) 0.0309(3) Uani d . 1 . .
O O2 0.9762(7) 0.8433(3) 0.1625(4) 0.0393(10) Uani d . 1 . .
N N1 0.4925(7) 0.6364(3) 0.4372(5) 0.0285(10) Uani d . 1 . .
O O1 0.8634(7) 0.9824(3) 0.2134(5) 0.0437(11) Uani d . 1 . .
N N2 0.6579(8) 0.6012(3) 0.3649(5) 0.0305(11) Uani d . 1 . .
C C1 0.8499(10) 0.8983(4) 0.2247(6) 0.0341(13) Uani d . 1 . .
C C5 0.3213(9) 0.7828(4) 0.4920(6) 0.0303(13) Uani d . 1 . .
H H5A 0.2098 0.7576 0.5511 0.036 Uiso calc R 1 . .
C C2 0.6652(9) 0.8593(4) 0.3167(6) 0.0268(12) Uani d . 1 . .
C C7 0.6539(8) 0.7651(3) 0.3390(6) 0.0237(11) Uani d . 1 . .
C C6 0.4826(9) 0.7294(3) 0.4252(6) 0.0257(12) Uani d . 1 . .
C C3 0.5022(9) 0.9111(4) 0.3794(6) 0.0315(13) Uani d . 1 . .
H H3A 0.5038 0.9732 0.3631 0.038 Uiso calc R 1 . .
C C4 0.3315(9) 0.8741(4) 0.4679(6) 0.0328(13) Uani d . 1 . .
H H4A 0.2246 0.9119 0.5104 0.039 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.0450(3) 0.0259(3) 0.0598(3) -0.0019(2) 0.0278(2) -0.0036(2)
S1 0.0320(8) 0.0274(7) 0.0347(8) 0.0004(6) 0.0123(6) -0.0004(6)
O2 0.039(2) 0.041(2) 0.040(2) 0.0007(19) 0.0199(19) 0.0042(19)
N1 0.028(2) 0.023(2) 0.034(3) -0.0008(19) 0.005(2) -0.001(2)
O1 0.057(3) 0.033(2) 0.043(3) -0.014(2) 0.016(2) 0.0093(19)
N2 0.032(3) 0.022(2) 0.038(3) -0.001(2) 0.006(2) 0.002(2)
C1 0.037(3) 0.036(3) 0.030(3) -0.012(3) 0.004(3) 0.003(3)
C5 0.025(3) 0.028(3) 0.039(3) -0.005(2) 0.011(2) -0.004(2)
C2 0.029(3) 0.029(3) 0.022(3) -0.004(2) 0.000(2) -0.001(2)
C7 0.022(3) 0.026(3) 0.023(3) -0.002(2) 0.001(2) -0.002(2)
C6 0.027(3) 0.027(3) 0.023(3) -0.002(2) 0.001(2) 0.001(2)
C3 0.041(3) 0.021(3) 0.033(3) 0.000(2) 0.006(3) 0.000(2)
C4 0.031(3) 0.028(3) 0.041(3) 0.002(2) 0.010(3) -0.005(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N2 . 3_666 117.94(15) ?
N1 Ag1 O2 . 4_476 103.64(15) ?
N2 Ag1 O2 3_666 4_476 132.00(14) ?
N1 Ag1 O1 . 2_645 85.52(15) ?
N2 Ag1 O1 3_666 2_645 87.08(14) ?
O2 Ag1 O1 4_476 2_645 120.64(14) ?
N1 Ag1 Ag1 . 3_566 135.00(11) ?
N2 Ag1 Ag1 3_666 3_566 83.21(11) ?
O2 Ag1 Ag1 4_476 3_566 83.74(10) ?
O1 Ag1 Ag1 2_645 3_566 54.53(10) ?
C7 S1 N2 . . 92.1(2) ?
C1 O2 Ag1 . 4_675 97.2(3) ?
N2 N1 C6 . . 113.3(4) ?
N2 N1 Ag1 . . 121.7(3) ?
C6 N1 Ag1 . . 124.8(3) ?
C1 O1 Ag1 . 2_655 116.2(4) ?
N1 N2 S1 . . 112.7(3) ?
N1 N2 Ag1 . 3_666 115.7(3) ?
S1 N2 Ag1 . 3_666 127.6(2) ?
O2 C1 O1 . . 125.1(5) ?
O2 C1 C2 . . 116.4(5) ?
O1 C1 C2 . . 118.4(5) ?
C4 C5 C6 . . 117.6(5) ?
C4 C5 H5A . . 121.2 ?
C6 C5 H5A . . 121.2 ?
C3 C2 C7 . . 117.5(5) ?
C3 C2 C1 . . 122.7(5) ?
C7 C2 C1 . . 119.7(5) ?
C6 C7 C2 . . 119.4(5) ?
C6 C7 S1 . . 108.9(4) ?
C2 C7 S1 . . 131.7(4) ?
N1 C6 C5 . . 124.4(5) ?
N1 C6 C7 . . 113.1(4) ?
C5 C6 C7 . . 122.6(5) ?
C2 C3 C4 . . 122.4(5) ?
C2 C3 H3A . . 118.8 ?
C4 C3 H3A . . 118.8 ?
C5 C4 C3 . . 120.4(5) ?
C5 C4 H4A . . 119.8 ?
C3 C4 H4A . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.304(4) ?
Ag1 N2 3_666 2.396(4) ?
Ag1 O2 4_476 2.402(4) ?
Ag1 O1 2_645 2.540(4) ?
Ag1 Ag1 3_566 3.1168(12) ?
S1 C7 . 1.688(5) ?
S1 N2 . 1.693(4) ?
O2 C1 . 1.242(7) ?
N1 N2 . 1.292(6) ?
N1 C6 . 1.379(6) ?
O1 C1 . 1.251(7) ?
C1 C2 . 1.494(7) ?
C5 C4 . 1.367(7) ?
C5 C6 . 1.383(7) ?
C5 H5A . 0.9300 ?
C2 C3 . 1.360(7) ?
C2 C7 . 1.408(7) ?
C7 C6 . 1.388(7) ?
C3 C4 . 1.404(7) ?
C3 H3A . 0.9300 ?
C4 H4A . 0.9300 ?
