#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:23:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/82/7238259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7238259
loop_
_publ_author_name
'Wang, Y.-B.'
'Liu, D.-S.'
'Pan, T.-H.'
'Liang, Q.'
'Huang, X.-H.'
'Wu, S.-T.'
'Huang, C.-C.'
_publ_section_title
;
 Structural variation from 1D to 3D: effect of metal centers on the
 construction of metal--organic coordination polymers with
 N-(1H-tetrazol-5-yl)benzamide ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3886
_journal_paper_doi               10.1039/c003502e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C8 H6 Ag N5 O'
_chemical_formula_sum            'C8 H6 Ag N5 O'
_chemical_formula_weight         296.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3812(15)
_cell_length_b                   9.886(2)
_cell_length_c                   12.798(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     894.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7286
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0582
_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/[σ²(Fo²)+(0.0132P)²+2.9633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1854
_reflns_number_total             2066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003502e.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        894.3(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7238259
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.04630(8) 0.15445(4) 0.10820(3) 0.03960(16) Uani 1 1 d .
O1 O 0.2695(6) 0.3561(4) 0.0934(3) 0.0422(10) Uani 1 1 d .
N1 N 0.1448(6) 0.4071(4) -0.0865(3) 0.0258(9) Uani 1 1 d .
H1 H 0.1177 0.4722 -0.1331 0.031 Uiso 1 1 calc R
N2 N 0.0509(7) 0.2457(4) -0.2298(3) 0.0274(10) Uani 1 1 d .
N3 N 0.0042(8) 0.1130(4) -0.2347(3) 0.0338(11) Uani 1 1 d .
N4 N 0.0166(7) 0.0699(4) -0.1365(4) 0.0334(11) Uani 1 1 d .
N5 N 0.0710(7) 0.1727(4) -0.0634(3) 0.0291(10) Uani 1 1 d .
C1 C 0.3530(9) 0.6241(6) 0.1516(5) 0.0379(14) Uani 1 1 d .
H1A H 0.3388 0.5650 0.2052 0.045 Uiso 1 1 calc R
C2 C 0.4229(10) 0.7527(7) 0.1804(6) 0.0537(18) Uani 1 1 d .
H2 H 0.4578 0.7793 0.2532 0.064 Uiso 1 1 calc R
C3 C 0.4406(11) 0.8408(7) 0.1015(6) 0.059(2) Uani 1 1 d .
H3 H 0.4861 0.9278 0.1203 0.071 Uiso 1 1 calc R
C4 C 0.3905(10) 0.7999(7) -0.0064(6) 0.0525(18) Uani 1 1 d .
H4 H 0.4029 0.8599 -0.0599 0.063 Uiso 1 1 calc R
C5 C 0.3223(9) 0.6710(6) -0.0357(5) 0.0401(14) Uani 1 1 d .
H5 H 0.2892 0.6445 -0.1084 0.048 Uiso 1 1 calc R
C6 C 0.3033(8) 0.5818(5) 0.0432(4) 0.0278(11) Uani 1 1 d .
C7 C 0.2393(8) 0.4385(5) 0.0205(4) 0.0277(11) Uani 1 1 d .
C8 C 0.0908(7) 0.2770(5) -0.1235(4) 0.0246(11) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0735(4) 0.0262(2) 0.0235(2) -0.00132(18) 0.0209(2) -0.0060(2)
O1 0.064(3) 0.034(2) 0.0218(19) 0.0079(17) 0.0017(19) -0.006(2)
N1 0.039(3) 0.021(2) 0.0158(19) 0.0046(16) 0.0046(18) -0.0018(19)
N2 0.047(3) 0.018(2) 0.017(2) -0.0008(16) 0.0086(19) -0.0025(19)
N3 0.061(3) 0.021(2) 0.018(2) 0.0029(17) 0.009(2) -0.003(2)
N4 0.062(3) 0.016(2) 0.024(2) -0.0023(18) 0.014(2) -0.005(2)
N5 0.052(3) 0.017(2) 0.020(2) 0.0002(17) 0.013(2) -0.003(2)
C1 0.046(4) 0.039(3) 0.028(3) -0.006(2) 0.010(3) -0.007(3)
C2 0.063(5) 0.058(4) 0.041(4) -0.024(3) 0.015(3) -0.016(4)
C3 0.076(5) 0.040(4) 0.063(5) -0.020(4) 0.022(4) -0.028(4)
C4 0.068(5) 0.035(3) 0.058(4) -0.004(3) 0.024(4) -0.023(3)
C5 0.048(4) 0.038(3) 0.034(3) -0.003(3) 0.012(3) -0.011(3)
C6 0.029(3) 0.028(3) 0.024(3) -0.003(2) 0.005(2) 0.003(2)
C7 0.031(3) 0.030(3) 0.022(2) -0.001(2) 0.008(2) -0.002(2)
C8 0.031(3) 0.024(3) 0.018(2) -0.0018(19) 0.006(2) -0.005(2)
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 Ag1 N2 149.43(15) . 4_566
N5 Ag1 N4 107.69(14) . 3
N2 Ag1 N4 102.88(15) 4_566 3
C7 N1 C8 124.0(4) . .
C7 N1 H1 118.0 . .
C8 N1 H1 118.0 . .
C8 N2 N3 104.4(4) . .
C8 N2 Ag1 139.5(3) . 4_565
N3 N2 Ag1 116.0(3) . 4_565
N4 N3 N2 109.0(4) . .
N3 N4 N5 110.1(4) . .
N3 N4 Ag1 120.1(3) . 3
N5 N4 Ag1 129.9(3) . 3
C8 N5 N4 104.1(4) . .
C8 N5 Ag1 133.0(3) . .
N4 N5 Ag1 121.1(3) . .
C2 C1 C6 120.9(6) . .
C2 C1 H1A 119.6 . .
C6 C1 H1A 119.6 . .
C3 C2 C1 119.7(6) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.8(6) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 120.7(6) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 119.9(6) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 119.0(5) . .
C5 C6 C7 123.9(5) . .
C1 C6 C7 117.1(5) . .
O1 C7 N1 122.8(5) . .
O1 C7 C6 120.7(5) . .
N1 C7 C6 116.5(4) . .
N5 C8 N2 112.5(4) . .
N5 C8 N1 126.4(4) . .
N2 C8 N1 121.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N5 2.263(4) .
Ag1 N2 2.287(4) 4_566
Ag1 N4 2.316(4) 3
O1 C7 1.210(6) .
N1 C7 1.381(6) .
N1 C8 1.390(6) .
N1 H1 0.8600 .
N2 C8 1.342(6) .
N2 N3 1.354(6) .
N2 Ag1 2.287(4) 4_565
N3 N4 1.306(6) .
N4 N5 1.361(6) .
N4 Ag1 2.316(4) 3
N5 C8 1.319(6) .
C1 C2 1.382(8) .
C1 C6 1.393(7) .
C1 H1A 0.9300 .
C2 C3 1.368(10) .
C2 H2 0.9300 .
C3 C4 1.383(9) .
C3 H3 0.9300 .
C4 C5 1.382(8) .
C4 H4 0.9300 .
C5 C6 1.377(7) .
C5 H5 0.9300 .
C6 C7 1.495(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N3 0.86 2.18 3.022(6) 168.2 2_554
