#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007143.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_7007143
loop_
_publ_author_name
'Zhang, Xian-Ming'
'Zhao, Yan-Fei'
'Wu, Hai-Shun'
'Batten, Stuart R.'
'Ng, Seik Weng'
_publ_section_title
;
 Syntheses and structures of metal tetrazole coordination polymers.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3170
_journal_page_last               3178
_journal_paper_doi               10.1039/b518052j
_journal_year                    2006
_chemical_formula_sum            'C2 H3 Ag N4'
_chemical_formula_weight         190.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.590(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.030(9)
_cell_length_b                   11.391(10)
_cell_length_c                   7.490(7)
_cell_measurement_temperature    298(2)
_cell_volume                     841.2(13)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.626
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.3793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                576
_reflns_number_total             910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518052j.txt
_cod_data_source_block           7
_cod_original_cell_volume        841.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007143
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.12891(13) 0.11954(11) 0.1250(2) 0.0381(6) Uani 1 1 d . . .
N1 N -0.0690(12) 0.1533(11) -0.0637(18) 0.024(3) Uani 1 1 d . . .
N2 N -0.1451(13) 0.0740(12) -0.1699(19) 0.032(4) Uani 1 1 d . . .
N3 N -0.2393(12) 0.1308(11) -0.2861(18) 0.028(3) Uani 1 1 d . . .
N4 N -0.2290(12) 0.2462(10) -0.2509(18) 0.022(3) Uani 1 1 d . . .
C1 C -0.1203(17) 0.2574(15) -0.120(2) 0.032(4) Uani 1 1 d . . .
C2 C -0.0680(15) 0.3701(13) -0.046(2) 0.029(4) Uani 1 1 d . . .
H2A H 0.0292 0.3700 -0.0295 0.043 Uiso 1 1 calc R . .
H2B H -0.0950 0.3826 0.0693 0.043 Uiso 1 1 calc R . .
H2C H -0.1038 0.4318 -0.1280 0.043 Uiso 1 1 calc R . .
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 0.0321(7) 0.0242(7) 0.0494(10) -0.0011(7) -0.0151(6) -0.0030(6)
N1 0.014(6) 0.021(7) 0.032(8) 0.002(6) -0.010(6) 0.007(5)
N2 0.029(8) 0.018(6) 0.042(10) 0.007(6) -0.012(7) -0.001(6)
N3 0.020(6) 0.038(8) 0.024(7) -0.002(7) 0.001(6) 0.001(6)
N4 0.017(6) 0.015(7) 0.028(8) -0.003(5) -0.012(6) -0.002(4)
C1 0.032(9) 0.036(9) 0.029(9) -0.011(8) 0.008(8) -0.001(7)
C2 0.027(8) 0.031(9) 0.024(8) -0.013(8) -0.009(7) -0.008(7)
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
_geom_angle_publ_flag
N4 Ag1 N2 127.3(4) 8_556 5 ?
N4 Ag1 N1 125.5(4) 8_556 . ?
N2 Ag1 N1 107.2(4) 5 . ?
C1 N1 N2 105.4(12) . . ?
C1 N1 Ag1 126.7(11) . . ?
N2 N1 Ag1 126.6(10) . . ?
N3 N2 N1 108.5(12) . . ?
N3 N2 Ag1 127.1(10) . 5 ?
N1 N2 Ag1 123.8(10) . 5 ?
N2 N3 N4 109.2(12) . . ?
C1 N4 N3 105.2(12) . . ?
C1 N4 Ag1 129.0(10) . 8_455 ?
N3 N4 Ag1 125.7(9) . 8_455 ?
N1 C1 N4 111.4(14) . . ?
N1 C1 C2 124.9(15) . . ?
N4 C1 C2 123.7(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.178(12) 8_556 ?
Ag1 N2 2.231(13) 5 ?
Ag1 N1 2.248(11) . ?
N1 C1 1.33(2) . ?
N1 N2 1.345(19) . ?
N2 N3 1.329(17) . ?
N2 Ag1 2.231(13) 5 ?
N3 N4 1.341(16) . ?
N4 C1 1.331(18) . ?
N4 Ag1 2.178(12) 8_455 ?
C1 C2 1.46(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
