#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218272.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_7218272
loop_
_publ_author_name
'Zhang, Qi'
'Chen, Dong'
'He, Xuan'
'Huang, Shiliang'
'Huang, Jinglun'
'Zhou, Xiaoqing'
'Yang, Zongwei'
'Li, Jinshan'
'Li, Hongzhen'
'Nie, Fude'
_publ_section_title
;
 Structures, photoluminescence and photocatalytic properties of two novel
 metal--organic frameworks based on tetrazole derivatives
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10485
_journal_paper_doi               10.1039/C4CE01388C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C3 H8 Ag N7'
_chemical_formula_weight         250.03
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.647(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5401(6)
_cell_length_b                   11.0469(15)
_cell_length_c                   14.585(2)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.31
_cell_volume                     730.02(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7072
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.314
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1914
_reflns_number_total             2234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01388c2.cif
_cod_data_source_block           mo_dm13706_0m
_cod_depositor_comments
'Adding full bibliography for 7218271--7218272.cif.'
_cod_database_code               7218272
#BEGIN Tags that were not found in dictionaries:
_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   0.497
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.49960(5) 0.40949(2) 0.31122(2) 0.02273(8) Uani 1 1 d . .
N1 N 0.1715(5) 0.4625(2) 0.19664(16) 0.0189(4) Uani 1 1 d . .
N2 N 0.2679(5) 0.7314(2) 0.16463(16) 0.0173(4) Uani 1 1 d . .
N3 N 0.7859(5) 0.57565(19) 0.37152(15) 0.0180(4) Uani 1 1 d . .
N4 N 0.9747(5) 0.6586(2) 0.34425(16) 0.0193(4) Uani 1 1 d . .
N5 N 1.0504(5) 0.7331(2) 0.41391(16) 0.0205(5) Uani 1 1 d . .
N6 N 0.9105(5) 0.6989(2) 0.48768(16) 0.0183(4) Uani 1 1 d . .
N7 N 0.5750(5) 0.54166(19) 0.51943(14) 0.0150(4) Uani 1 1 d . .
C1 C 0.7522(6) 0.6032(2) 0.45928(17) 0.0149(5) Uani 1 1 d . .
C2 C 0.2918(7) 0.5157(2) 0.11361(19) 0.0236(6) Uani 1 1 d . .
H2A H 0.1279 0.5314 0.0671 0.028 Uiso 1 1 calc R U
H2B H 0.4278 0.4570 0.0872 0.028 Uiso 1 1 calc R U
C3 C 0.4555(6) 0.6328(2) 0.13522(19) 0.0191(5) Uani 1 1 d . .
H3A H 0.6116 0.6172 0.1843 0.023 Uiso 1 1 calc R U
H3B H 0.5535 0.6591 0.0799 0.023 Uiso 1 1 calc R U
H1N H 0.068(9) 0.394(3) 0.177(3) 0.034(11) Uiso 1 1 d . .
H4N H 0.188(8) 0.709(3) 0.211(3) 0.031(10) Uiso 1 1 d . .
H3N H 0.089(10) 0.741(4) 0.127(4) 0.063(14) Uiso 1 1 d . .
H2N H 0.054(8) 0.517(3) 0.222(3) 0.030(9) Uiso 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'
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
N1 Ag1 N2 128.85(8) . 2_645
N1 Ag1 N3 113.21(8) . .
N2 Ag1 N3 112.09(8) 2_645 .
N1 Ag1 N7 122.59(8) . 3_666
N2 Ag1 N7 97.02(8) 2_645 3_666
N3 Ag1 N7 65.56(7) . 3_666
C2 N1 Ag1 116.77(18) . .
C2 N1 H1N 106(3) . .
Ag1 N1 H1N 108(2) . .
C2 N1 H2N 109(2) . .
Ag1 N1 H2N 104(2) . .
H1N N1 H2N 112(4) . .
C3 N2 Ag1 114.86(17) . 2_655
C3 N2 H4N 108(3) . .
Ag1 N2 H4N 111(3) 2_655 .
C3 N2 H3N 114(3) . .
Ag1 N2 H3N 111(3) 2_655 .
H4N N2 H3N 96(4) . .
N4 N3 C1 104.1(2) . .
N4 N3 Ag1 139.92(18) . .
C1 N3 Ag1 115.89(17) . .
N3 N4 N5 109.6(2) . .
N4 N5 N6 109.0(2) . .
C1 N6 N5 104.4(2) . .
N7 N7 C1 112.8(3) 3_666 .
N7 N7 Ag1 119.1(2) 3_666 3_666
C1 N7 Ag1 127.91(15) . 3_666
N6 C1 N3 112.8(2) . .
N6 C1 N7 120.7(2) . .
N3 C1 N7 126.5(2) . .
N1 C2 C3 111.7(2) . .
N1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C3 C2 114.2(2) . .
N2 C3 H3A 108.7 . .
C2 C3 H3A 108.7 . .
N2 C3 H3B 108.7 . .
C2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.244(2) .
Ag1 N2 2.250(2) 2_645
Ag1 N3 2.385(2) .
Ag1 N7 2.572(2) 3_666
N1 C2 1.481(4) .
N1 H1N 0.93(4) .
N1 H2N 0.90(4) .
N2 C3 1.464(4) .
N2 Ag1 2.250(2) 2_655
N2 H4N 0.83(4) .
N2 H3N 0.95(5) .
N3 N4 1.333(3) .
N3 C1 1.334(3) .
N4 N5 1.335(3) .
N5 N6 1.338(3) .
N6 C1 1.329(3) .
N7 N7 1.258(4) 3_666
N7 C1 1.403(3) .
N7 Ag1 2.572(2) 3_666
C2 C3 1.515(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
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
C3 H3B N6 0.99 2.68 3.594(4) 154.0 4_575
N1 H1N N4 0.93(4) 2.62(4) 3.466(3) 152(3) 2_645
N1 H1N N5 0.93(4) 2.26(4) 3.136(3) 157(4) 2_645
N2 H4N N4 0.83(4) 2.29(4) 3.118(3) 176(4) 1_455
N2 H3N N6 0.95(5) 2.24(5) 3.058(3) 143(4) 4_475
N1 H2N N3 0.90(4) 2.64(4) 3.421(3) 145(3) 1_455
N1 H2N N4 0.90(4) 2.41(4) 3.221(3) 149(3) 1_455
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
C1 N3 N4 N5 0.0(3) .
Ag1 N3 N4 N5 177.1(2) .
N3 N4 N5 N6 0.0(3) .
N4 N5 N6 C1 0.0(3) .
N5 N6 C1 N3 0.0(3) .
N5 N6 C1 N7 179.6(2) .
N4 N3 C1 N6 0.0(3) .
Ag1 N3 C1 N6 -177.96(16) .
N4 N3 C1 N7 -179.6(2) .
Ag1 N3 C1 N7 2.5(3) .
N7 N7 C1 N6 175.7(3) 3_666
Ag1 N7 C1 N6 0.6(3) 3_666
N7 N7 C1 N3 -4.8(4) 3_666
Ag1 N7 C1 N3 -179.87(18) 3_666
Ag1 N1 C2 C3 -61.8(3) .
Ag1 N2 C3 C2 -176.41(18) 2_655
N1 C2 C3 N2 -65.8(3) .
