#------------------------------------------------------------------------------
#$Date: 2017-10-24 05:03:13 +0300 (Tue, 24 Oct 2017) $
#$Revision: 202259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229374.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_7229374
loop_
_publ_author_name
'Du, Ceng-Ceng'
'Wang, Xin-Fang'
'Zhou, Sheng-Bin'
'Wang, Duo-Zhi'
'Jia, Dianzeng'
_publ_section_title
;
 New complexes constructed from in situ nitration of
 (1H-tetrazol-5-yl)phenol: synthesis, structures and properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00753A
_journal_year                    2017
_chemical_formula_sum            'C7 H2 Ag2 N6 O5'
_chemical_formula_weight         465.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.792(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.523(10)
_cell_length_b                   11.003(8)
_cell_length_c                   9.244(8)
_cell_measurement_reflns_used    1059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.72
_cell_volume                     1041.3(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2651
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.937
_diffrn_reflns_theta_max         24.937
_diffrn_reflns_theta_min         2.718
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                712
_reflns_number_total             903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00753a2.cif
_cod_data_source_block           2
_cod_database_code               7229374
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.751
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.68066(6) 0.41355(5) 0.44563(10) 0.0397(4) Uani 1 1 d . . .
C1 C 0.5000 0.9157(9) 0.2500 0.029(3) Uani 1 2 d S T P
C2 C 0.5844(7) 0.8540(7) 0.4193(13) 0.0309(19) Uani 1 1 d . . .
H2 H 0.6420 0.8962 0.5338 0.037 Uiso 1 1 calc R U .
C3 C 0.5829(7) 0.7290(7) 0.4182(13) 0.032(2) Uani 1 1 d . . .
C4 C 0.5000 0.6580(10) 0.2500 0.029(3) Uani 1 2 d S T P
N1 N 0.6756(8) 0.6749(7) 0.6086(12) 0.0417(19) Uani 1 1 d . . .
O1 O 0.5000 0.5395(7) 0.2500 0.034(2) Uani 1 2 d S T P
O2 O 0.7665(7) 0.7356(7) 0.7394(10) 0.0544(19) Uani 1 1 d . . .
O3 O 0.6595(8) 0.5667(6) 0.6285(12) 0.059(2) Uani 1 1 d . . .
C5 C 0.5000 1.0473(10) 0.2500 0.030(3) Uani 1 2 d S T P
N3 N 0.6059(6) 1.1211(6) 0.3496(11) 0.0349(18) Uani 1 1 d . . .
N2 N 0.5643(6) 1.2334(6) 0.3118(11) 0.041(2) Uani 1 1 d . . .
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
N3 Ag1 O1 152.6(2) 7_666 .
N3 Ag1 N2 111.0(2) 7_666 1_545
O1 Ag1 N2 95.3(2) . 1_545
N3 Ag1 O3 101.3(3) 7_666 .
O1 Ag1 O3 66.6(2) . .
N2 Ag1 O3 126.2(3) 1_545 .
C2 C1 C2 120.6(10) . 2_655
C2 C1 C5 119.7(5) . .
C2 C1 C5 119.7(5) 2_655 .
C1 C2 C3 119.3(8) . .
C2 C3 C4 123.8(8) . .
C2 C3 N1 113.7(8) . .
C4 C3 N1 122.5(7) . .
O1 C4 C3 123.5(5) . 2_655
O1 C4 C3 123.5(5) . .
C3 C4 C3 113.0(10) 2_655 .
O2 N1 O3 122.6(8) . .
O2 N1 C3 119.2(8) . .
O3 N1 C3 118.2(8) . .
C4 O1 Ag1 126.67(16) . .
C4 O1 Ag1 126.67(16) . 2_655
Ag1 O1 Ag1 106.7(3) . 2_655
N1 O3 Ag1 115.5(7) . .
N3 C5 N3 106.3(10) . 2_655
N3 C5 C1 126.8(5) . .
N3 C5 C1 126.8(5) 2_655 .
N2 N3 C5 107.8(7) . .
N2 N3 Ag1 118.9(5) . 7_666
C5 N3 Ag1 133.3(6) . 7_666
N3 N2 N2 109.0(4) . 2_655
N3 N2 Ag1 129.9(5) . 1_565
N2 N2 Ag1 120.90(18) 2_655 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.218(7) 7_666
Ag1 O1 2.321(5) .
Ag1 N2 2.322(7) 1_545
Ag1 O3 2.532(8) .
C1 C2 1.371(10) .
C1 C2 1.371(10) 2_655
C1 C5 1.448(14) .
C2 C3 1.375(12) .
C3 C4 1.417(10) .
C3 N1 1.463(11) .
C4 O1 1.303(14) .
C4 C3 1.417(10) 2_655
N1 O2 1.215(10) .
N1 O3 1.246(10) .
O1 Ag1 2.321(5) 2_655
C5 N3 1.355(9) .
C5 N3 1.355(9) 2_655
N3 N2 1.307(9) .
N3 Ag1 2.218(7) 7_666
N2 N2 1.316(13) 2_655
N2 Ag1 2.322(7) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 -0.6(6) 2_655 .
C5 C1 C2 C3 179.4(6) . .
C1 C2 C3 C4 1.2(12) . .
C1 C2 C3 N1 -178.7(7) . .
C2 C3 C4 O1 179.4(6) . .
N1 C3 C4 O1 -0.7(9) . .
C2 C3 C4 C3 -0.6(6) . 2_655
N1 C3 C4 C3 179.3(9) . 2_655
C2 C3 N1 O2 -19.6(12) . .
C4 C3 N1 O2 160.5(8) . .
C2 C3 N1 O3 162.0(9) . .
C4 C3 N1 O3 -17.9(12) . .
C3 C4 O1 Ag1 142.5(4) 2_655 .
C3 C4 O1 Ag1 -37.5(4) . .
C3 C4 O1 Ag1 -37.5(4) 2_655 2_655
C3 C4 O1 Ag1 142.5(4) . 2_655
O2 N1 O3 Ag1 -114.6(9) . .
C3 N1 O3 Ag1 63.7(9) . .
C2 C1 C5 N3 44.3(6) . .
C2 C1 C5 N3 -135.7(6) 2_655 .
C2 C1 C5 N3 -135.7(6) . 2_655
C2 C1 C5 N3 44.3(6) 2_655 2_655
N3 C5 N3 N2 0.6(5) 2_655 .
C1 C5 N3 N2 -179.4(5) . .
N3 C5 N3 Ag1 178.7(10) 2_655 7_666
C1 C5 N3 Ag1 -1.3(10) . 7_666
C5 N3 N2 N2 -1.5(13) . 2_655
Ag1 N3 N2 N2 -179.9(8) 7_666 2_655
C5 N3 N2 Ag1 173.0(5) . 1_565
Ag1 N3 N2 Ag1 -5.4(12) 7_666 1_565
