#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500336.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_4500336
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 H26 Ag4 N12 O'
_chemical_formula_weight         833.97
_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                 122.8280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1876(10)
_cell_length_b                   21.3132(15)
_cell_length_c                   11.7034(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2764.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6329
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.6768
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+5.2853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2293
_reflns_number_total             2675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101435b_si_002.cif
_cod_data_source_block           3H2O
_cod_original_cell_volume        2764.1(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500336
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 0.92316(3) 0.301451(15) 0.81764(3) 0.05313(12) Uani 1 1 d .
Ag2 Ag 0.85140(3) 0.437224(14) 0.55731(3) 0.05223(12) Uani 1 1 d .
N1 N 0.8844(3) 0.40484(14) 0.8368(3) 0.0494(8) Uani 1 1 d .
N2 N 0.8516(3) 0.45184(15) 0.7421(3) 0.0488(8) Uani 1 1 d .
N3 N 0.8440(3) 0.49031(15) 0.9138(3) 0.0513(8) Uani 1 1 d .
N4 N 0.6084(3) 0.20580(15) 0.4981(3) 0.0515(8) Uani 1 1 d .
N5 N 0.6858(3) 0.15593(15) 0.5513(3) 0.0539(9) Uani 1 1 d .
N6 N 0.7769(3) 0.23915(15) 0.6819(3) 0.0521(8) Uani 1 1 d .
C1 C 0.8788(4) 0.43007(17) 0.9365(4) 0.0500(10) Uani 1 1 d .
C2 C 0.8299(4) 0.50100(19) 0.7935(4) 0.0556(11) Uani 1 1 d .
H2A H 0.8068 0.5397 0.7500 0.067 Uiso 1 1 calc R
C3 C 0.9091(5) 0.3946(2) 1.0618(4) 0.0708(14) Uani 1 1 d .
H3A H 0.9796 0.3688 1.0904 0.085 Uiso 1 1 calc R
H3B H 0.9302 0.4245 1.1340 0.085 Uiso 1 1 calc R
C4 C 0.8114(7) 0.3543(4) 1.0443(7) 0.128(3) Uani 1 1 d .
H4A H 0.8373 0.3332 1.1284 0.191 Uiso 1 1 calc R
H4B H 0.7914 0.3237 0.9748 0.191 Uiso 1 1 calc R
H4C H 0.7418 0.3794 1.0182 0.191 Uiso 1 1 calc R
C5 C 0.6653(4) 0.25450(18) 0.5782(4) 0.0497(9) Uani 1 1 d .
C6 C 0.7835(4) 0.1775(2) 0.6590(4) 0.0573(11) Uani 1 1 d .
H6A H 0.8512 0.1529 0.7146 0.069 Uiso 1 1 calc R
C7 C 0.6096(4) 0.3182(2) 0.5578(5) 0.0714(14) Uani 1 1 d .
H7A H 0.6725 0.3498 0.5932 0.086 Uiso 1 1 calc R
H7B H 0.5547 0.3258 0.4612 0.086 Uiso 1 1 calc R
C8 C 0.5431(9) 0.3245(4) 0.6258(11) 0.149(3) Uani 1 1 d .
H8A H 0.5069 0.3654 0.6076 0.223 Uiso 1 1 calc R
H8B H 0.5979 0.3193 0.7220 0.223 Uiso 1 1 calc R
H8C H 0.4813 0.2931 0.5919 0.223 Uiso 1 1 calc R
O1 O 0.488(6) 0.5185(8) 0.782(15) 0.41(5) Uani 0.50 1 d P
H1WA H 0.5235 0.5509 0.7784 0.617 Uiso 0.50 1 d PR
H1WB H 0.5092 0.4881 0.7528 0.617 Uiso 0.50 1 d PR
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'
O O 0.0106 0.0060 '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 138.08(12) . 8_556
N6 Ag1 N1 120.16(12) . .
N4 Ag1 N1 99.38(12) 8_556 .
N6 Ag1 Ag1 100.94(10) . 2_756
N4 Ag1 Ag1 78.62(9) 8_556 2_756
N1 Ag1 Ag1 106.51(9) . 2_756
N2 Ag2 N3 128.25(12) . 6_565
N2 Ag2 N5 124.40(13) . 7_656
N3 Ag2 N5 105.97(12) 6_565 7_656
C1 N1 N2 105.7(3) . .
C1 N1 Ag1 126.7(2) . .
N2 N1 Ag1 127.4(2) . .
C2 N2 N1 105.2(3) . .
C2 N2 Ag2 133.1(3) . .
N1 N2 Ag2 121.6(2) . .
C2 N3 C1 102.1(3) . .
C2 N3 Ag2 126.6(3) . 6_566
C1 N3 Ag2 129.7(3) . 6_566
C5 N4 N5 106.9(3) . .
C5 N4 Ag1 129.9(3) . 8_455
N5 N4 Ag1 123.2(2) . 8_455
C6 N5 N4 105.6(3) . .
C6 N5 Ag2 130.7(3) . 7_656
N4 N5 Ag2 123.0(2) . 7_656
C5 N6 C6 102.4(3) . .
C5 N6 Ag1 128.1(3) . .
C6 N6 Ag1 127.8(3) . .
N1 C1 N3 113.0(3) . .
N1 C1 C3 123.1(4) . .
N3 C1 C3 123.9(4) . .
N2 C2 N3 114.0(3) . .
C4 C3 C1 114.2(5) . .
N4 C5 N6 111.8(3) . .
N4 C5 C7 123.8(4) . .
N6 C5 C7 124.4(4) . .
N5 C6 N6 113.4(4) . .
C8 C7 C5 112.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.165(3) .
Ag1 N4 2.204(3) 8_556
Ag1 N1 2.300(3) .
Ag1 Ag1 3.1771(7) 2_756
Ag2 N2 2.183(3) .
Ag2 N3 2.244(3) 6_565
Ag2 N5 2.263(3) 7_656
N1 C1 1.322(5) .
N1 N2 1.378(4) .
N2 C2 1.315(5) .
N3 C2 1.337(5) .
N3 C1 1.341(5) .
N3 Ag2 2.244(3) 6_566
N4 C5 1.325(5) .
N4 N5 1.368(4) .
N4 Ag1 2.204(3) 8_455
N5 C6 1.304(5) .
N5 Ag2 2.263(3) 7_656
N6 C5 1.345(5) .
N6 C6 1.354(5) .
C1 C3 1.499(6) .
C3 C4 1.468(8) .
C5 C7 1.500(6) .
C7 C8 1.475(9) .
O1 O1 1.0(2) 2_656
