#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500337.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_4500337
loop_
_publ_author_name
'Zhang, Jie-Peng'
'Qi, Xiao-Lin'
'Liu, Zhi-Juan'
'Zhu, Ai-Xin'
'Chen, Yan'
'Wang, Jing'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, Structures, and Porous/Luminescent Properties of Silver
 3-Alkyl-1,2,4-Triazolate Frameworks with Rare 3-Connected Topologies
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              796
_journal_paper_doi               10.1021/cg101435b
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C16 H24 Ag4 N12'
_chemical_formula_weight         815.95
_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                 122.1840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0358(14)
_cell_length_b                   21.135(2)
_cell_length_c                   11.7194(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2732.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7320
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0520
_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)+(0.0586P)²+9.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                1859
_reflns_number_total             2687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101435b_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500337
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
Ag1 Ag 0.92701(6) 0.30005(3) 0.82248(6) 0.0518(2) Uani 1 1 d .
Ag2 Ag 0.85039(6) 0.43750(3) 0.55950(6) 0.0512(2) Uani 1 1 d .
N1 N 0.8868(6) 0.4048(3) 0.8392(6) 0.0490(17) Uani 1 1 d .
N2 N 0.8520(6) 0.4519(3) 0.7447(7) 0.0477(17) Uani 1 1 d .
N3 N 0.8423(6) 0.4902(3) 0.9156(7) 0.0503(17) Uani 1 1 d .
N4 N 0.6106(6) 0.2064(3) 0.5000(7) 0.0492(18) Uani 1 1 d .
N5 N 0.6872(6) 0.1559(3) 0.5518(7) 0.0495(17) Uani 1 1 d .
N6 N 0.7802(6) 0.2385(3) 0.6853(7) 0.0531(18) Uani 1 1 d .
C1 C 0.8797(7) 0.4307(4) 0.9393(8) 0.047(2) Uani 1 1 d .
C2 C 0.8284(8) 0.5003(4) 0.7955(9) 0.055(2) Uani 1 1 d .
H2A H 0.8038 0.5391 0.7516 0.066 Uiso 1 1 calc R
C3 C 0.9112(9) 0.3946(5) 1.0639(9) 0.068(3) Uani 1 1 d .
H3A H 0.9835 0.3699 1.0917 0.082 Uiso 1 1 calc R
H3B H 0.9310 0.4248 1.1352 0.082 Uiso 1 1 calc R
C4 C 0.8178(12) 0.3522(7) 1.0518(12) 0.116(5) Uani 1 1 d .
H4A H 0.8462 0.3320 1.1369 0.174 Uiso 1 1 calc R
H4B H 0.7998 0.3207 0.9846 0.174 Uiso 1 1 calc R
H4C H 0.7459 0.3760 1.0259 0.174 Uiso 1 1 calc R
C5 C 0.6683(7) 0.2549(4) 0.5819(8) 0.050(2) Uani 1 1 d .
C6 C 0.7863(8) 0.1770(4) 0.6605(9) 0.055(2) Uani 1 1 d .
H6A H 0.8537 0.1518 0.7147 0.066 Uiso 1 1 calc R
C7 C 0.6134(8) 0.3187(4) 0.5644(11) 0.071(3) Uani 1 1 d .
H7A H 0.6768 0.3504 0.5979 0.085 Uiso 1 1 calc R
H7B H 0.5572 0.3266 0.4690 0.085 Uiso 1 1 calc R
C8 C 0.5489(14) 0.3253(7) 0.6352(18) 0.134(6) Uani 1 1 d .
H8A H 0.5121 0.3664 0.6175 0.201 Uiso 1 1 calc R
H8B H 0.6052 0.3204 0.7304 0.201 Uiso 1 1 calc R
H8C H 0.4873 0.2934 0.6040 0.201 Uiso 1 1 calc R
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
N6 Ag1 N4 139.3(3) . 8_556
N6 Ag1 N1 119.3(3) . .
N4 Ag1 N1 99.3(2) 8_556 .
N6 Ag1 Ag1 98.5(2) . 2_756
N4 Ag1 Ag1 81.02(19) 8_556 2_756
N1 Ag1 Ag1 105.96(17) . 2_756
N2 Ag2 N3 128.8(3) . 6_565
N2 Ag2 N5 125.3(3) . 7_656
N3 Ag2 N5 104.6(3) 6_565 7_656
C1 N1 N2 105.3(6) . .
C1 N1 Ag1 126.1(5) . .
N2 N1 Ag1 128.2(5) . .
C2 N2 N1 105.0(7) . .
C2 N2 Ag2 133.3(6) . .
N1 N2 Ag2 121.7(5) . .
C1 N3 C2 101.6(7) . .
C1 N3 Ag2 128.8(5) . 6_566
C2 N3 Ag2 127.6(6) . 6_566
C5 N4 N5 106.4(6) . .
C5 N4 Ag1 130.4(5) . 8_455
N5 N4 Ag1 123.1(5) . 8_455
C6 N5 N4 105.9(7) . .
C6 N5 Ag2 130.5(6) . 7_656
N4 N5 Ag2 122.8(5) . 7_656
C6 N6 C5 102.3(7) . .
C6 N6 Ag1 127.8(5) . .
C5 N6 Ag1 128.2(6) . .
N3 C1 N1 113.1(7) . .
N3 C1 C3 124.5(8) . .
N1 C1 C3 122.4(8) . .
N2 C2 N3 115.0(8) . .
C4 C3 C1 115.9(9) . .
N4 C5 N6 112.1(7) . .
N4 C5 C7 123.5(7) . .
N6 C5 C7 124.3(8) . .
N5 C6 N6 113.4(8) . .
C8 C7 C5 112.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.158(7) .
Ag1 N4 2.184(6) 8_556
Ag1 N1 2.308(7) .
Ag1 Ag1 3.1547(14) 2_756
Ag2 N2 2.181(7) .
Ag2 N3 2.236(7) 6_565
Ag2 N5 2.272(7) 7_656
N1 C1 1.341(10) .
N1 N2 1.373(9) .
N2 C2 1.301(10) .
N3 C1 1.325(10) .
N3 C2 1.337(10) .
N3 Ag2 2.236(7) 6_566
N4 C5 1.329(10) .
N4 N5 1.363(9) .
N4 Ag1 2.184(6) 8_455
N5 C6 1.318(10) .
N5 Ag2 2.272(7) 7_656
N6 C6 1.343(10) .
N6 C5 1.353(10) .
C1 C3 1.498(12) .
C3 C4 1.456(14) .
C5 C7 1.490(12) .
C7 C8 1.469(15) .
