#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218271.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_7218271
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            'C H2 Ag N5'
_chemical_formula_weight         191.95
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.143(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.4771(8)
_cell_length_b                   10.671(2)
_cell_length_c                   10.220(2)
_cell_measurement_reflns_used    557
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.76
_cell_volume                     378.21(13)
_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 0.994
_diffrn_measured_fraction_theta_max 0.995
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            882
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                786
_reflns_number_total             882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01388c2.cif
_cod_data_source_block           dm13707
_cod_depositor_comments
'Adding full bibliography for 7218271--7218272.cif.'
_cod_original_cell_volume        378.22(15)
_cod_database_code               7218271
#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   0.307
_shelx_estimated_absorpt_t_max   0.950
_shelxl_version_number           2013-4
_shelx_res_file
; 
TITL dm13707 in P2(1)/c 
CELL 0.71073 3.4771 10.6707 10.2204 90.000 94.143 90.000 
ZERR 4.00 0.0008 0.0024 0.0022 0.000 0.004 0.000 
LATT 1 
SYMM -x, y+1/2, -z+1/2 
SFAC C  H  N  Ag 
UNIT 4  8  20  4 
L.S. 4 
ACTA 
BOND $H 
FMAP 2 
PLAN 5 
wpdb -1 
conf 
SIZE 0.010 0.020 0.300 
TEMP -133 
WGHT    0.054000 
BASF   0.41835 
FVAR       0.64150 
AG1   4    0.717947    0.868444    1.108519    11.00000    0.01574    0.01023 = 
         0.00861    0.00039   -0.00528    0.00060 
C1    1    0.234233    0.727847    0.865621    11.00000    0.00502    0.01416 = 
         0.00877   -0.00086    0.00127    0.00110 
N1    3    0.358958    0.833567    0.925047    11.00000    0.00927    0.01035 = 
         0.00628   -0.00066   -0.00512   -0.00178 
N2    3    0.264112    0.925001    0.837159    11.00000    0.01576    0.01075 = 
         0.00883   -0.00145   -0.00360    0.00057 
N3    3    0.101308    0.877163    0.730141    11.00000    0.01357    0.00933 = 
         0.01155    0.00097   -0.00467   -0.00068 
N4    3    0.074322    0.751417    0.745076    11.00000    0.00903    0.00897 = 
         0.00740   -0.00197   -0.00003   -0.00099 
N5    3    0.292936    0.610761    0.919459    11.00000    0.01974    0.01482 = 
         0.00795   -0.00278   -0.00800   -0.00025 
AFIX  93 
H5A   2    0.223157    0.543623    0.873704    11.00000   -1.20000 
H5B   2    0.400299    0.602935    0.999685    11.00000   -1.20000 
AFIX   0 
HKLF 5 1 1 0 0 0 1 0 0 0 1 
  
REM  dm13707 in P2(1)/c 
REM R1 =  0.0338 for     786 Fo > 4sig(Fo)  and  0.0382 for all     882 data 
REM     65 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0546      0.0000 
  
REM Highest difference peak  0.971,  deepest hole -1.564,  1-sigma level  0.299 
Q1    1   0.2534  0.8770  0.7157  11.00000  0.05    0.97 
Q2    1   0.1967  0.6175  0.9982  11.00000  0.05    0.90 
Q3    1   0.2993  0.8974  0.6796  11.00000  0.05    0.86 
Q4    1   0.6358  0.9084  0.7573  11.00000  0.05    0.86 
Q5    1   0.7056  0.7732  1.0844  11.00000  0.05    0.83 
;
_shelx_res_checksum              95723
#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 0.71795(15) 0.86844(4) 1.10852(4) 0.0118(2) Uani 1 1 d . .
C1 C 0.2342(19) 0.7278(6) 0.8656(6) 0.0093(13) Uani 1 1 d . .
N1 N 0.3590(17) 0.8336(5) 0.9250(5) 0.0089(11) Uani 1 1 d . .
N2 N 0.2641(18) 0.9250(5) 0.8372(5) 0.0120(12) Uani 1 1 d . .
N3 N 0.1013(17) 0.8772(4) 0.7301(5) 0.0118(11) Uani 1 1 d . .
N4 N 0.0743(17) 0.7514(4) 0.7451(5) 0.0085(11) Uani 1 1 d . .
N5 N 0.2929(18) 0.6108(5) 0.9195(5) 0.0146(12) Uani 1 1 d . .
H5A H 0.2232 0.5436 0.8737 0.018 Uiso 1 1 calc R U
H5B H 0.4003 0.6029 0.9997 0.018 Uiso 1 1 calc R U
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 0.0157(3) 0.0102(3) 0.0086(3) 0.00039(17) -0.0053(2) 0.0006(2)
C1 0.005(3) 0.014(3) 0.009(3) -0.001(2) 0.001(2) 0.001(3)
N1 0.009(3) 0.010(2) 0.006(2) -0.001(2) -0.005(2) -0.002(2)
N2 0.016(3) 0.011(3) 0.009(2) -0.001(2) -0.004(2) 0.001(2)
N3 0.014(3) 0.009(3) 0.012(2) 0.001(2) -0.005(2) -0.001(3)
N4 0.009(3) 0.009(2) 0.007(2) -0.002(2) 0.000(2) -0.001(2)
N5 0.020(3) 0.015(3) 0.008(2) -0.003(2) -0.008(2) 0.000(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'
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
N4 Ag1 N1 134.16(19) 4_676 .
N4 Ag1 N2 113.79(19) 4_676 3_677
N1 Ag1 N2 112.0(2) . 3_677
N4 C1 N1 111.0(6) . .
N4 C1 N5 125.4(6) . .
N1 C1 N5 123.4(6) . .
C1 N1 N2 104.6(5) . .
C1 N1 Ag1 132.2(5) . .
N2 N1 Ag1 122.6(4) . .
N3 N2 N1 110.3(5) . .
N3 N2 Ag1 126.1(4) . 3_677
N1 N2 Ag1 122.5(4) . 3_677
N2 N3 N4 108.9(5) . .
C1 N4 N3 105.2(5) . .
C1 N4 Ag1 130.6(4) . 4_475
N3 N4 Ag1 122.9(4) . 4_475
C1 N5 H5A 120.0 . .
C1 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.207(5) 4_676
Ag1 N1 2.208(5) .
Ag1 N2 2.273(5) 3_677
C1 N4 1.338(8) .
C1 N1 1.338(8) .
C1 N5 1.374(8) .
N1 N2 1.351(8) .
N2 N3 1.299(7) .
N2 Ag1 2.273(5) 3_677
N3 N4 1.354(6) .
N4 Ag1 2.207(5) 4_475
N5 H5A 0.8800 .
N5 H5B 0.8800 .
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
N4 C1 N1 N2 1.0(8) . .
N5 C1 N1 N2 176.4(6) . .
N4 C1 N1 Ag1 -170.1(5) . .
N5 C1 N1 Ag1 5.3(10) . .
C1 N1 N2 N3 -1.5(8) . .
Ag1 N1 N2 N3 170.7(4) . .
C1 N1 N2 Ag1 167.0(5) . 3_677
Ag1 N1 N2 Ag1 -20.8(7) . 3_677
N1 N2 N3 N4 1.5(8) . .
Ag1 N2 N3 N4 -166.5(4) 3_677 .
N1 C1 N4 N3 -0.2(8) . .
N5 C1 N4 N3 -175.4(7) . .
N1 C1 N4 Ag1 -167.0(5) . 4_475
N5 C1 N4 Ag1 17.7(10) . 4_475
N2 N3 N4 C1 -0.8(8) . .
N2 N3 N4 Ag1 167.3(4) . 4_475
