#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:31:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206708.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_7206708
loop_
_publ_author_name
'Sun, Di'
'Li, Yun-Hua'
'Hao, Hong-Jun'
'Liu, Fu-Jing'
'Zhao, Yang'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of a series of
 Ag(i) coordination architectures based on
 2,4-diamino-6-methyl-1,3,5-triazine and dicarboxylates: from a 0D
 discrete molecule to a 3D infinite network
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6431
_journal_paper_doi               10.1039/c1ce05683b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8 H9 Ag N5 O2 '
_chemical_formula_sum            'C8 H9 Ag N5 O2'
_chemical_formula_weight         315.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.551(7)
_cell_length_b                   8.536(6)
_cell_length_c                   12.311(8)
_cell_measurement_reflns_used    1507
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.488
_cell_measurement_theta_min      6.005
_cell_volume                     1001.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.8096
_exptl_absorpt_correction_T_min  0.7530
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0421
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1321
_reflns_number_total             1743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05683b.txt
_cod_data_source_block           p5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7206708
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 1.06682(4) 0.68809(6) 0.62016(4) 0.0509(2) Uani 1 1 d .
C1 C 1.2779(5) 0.5698(6) 0.8861(4) 0.0387(12) Uani 1 1 d .
C2 C 1.2567(5) 0.5903(7) 1.0572(5) 0.0423(13) Uani 1 1 d .
C3 C 1.3134(6) 0.5591(9) 1.1868(5) 0.0661(19) Uani 1 1 d .
H3A H 1.3467 0.4507 1.2028 0.099 Uiso 1 1 calc R
H3B H 1.2396 0.5752 1.2141 0.099 Uiso 1 1 calc R
H3C H 1.3915 0.6307 1.2301 0.099 Uiso 1 1 calc R
C4 C 1.0816(5) 0.8203(6) 0.3849(5) 0.0377(12) Uani 1 1 d .
C5 C 0.7582(5) 0.6040(7) 0.4964(5) 0.0408(13) Uani 1 1 d .
C6 C 0.5612(5) 0.4154(7) 0.4422(5) 0.0461(14) Uani 1 1 d .
H6A H 0.6036 0.3548 0.4020 0.055 Uiso 1 1 calc R
C7 C 0.6230(5) 0.5524(6) 0.4964(4) 0.0364(12) Uani 1 1 d .
C8 C 0.5613(6) 0.6374(7) 0.5556(5) 0.0481(14) Uani 1 1 d .
H8A H 0.6030 0.7324 0.5950 0.058 Uiso 1 1 calc R
N1 N 1.1491(4) 0.6321(5) 0.8198(3) 0.0334(10) Uani 1 1 d .
N2 N 1.3343(4) 0.5455(6) 1.0034(4) 0.0429(11) Uani 1 1 d .
N3 N 1.3553(4) 0.5316(6) 0.8296(4) 0.0520(13) Uani 1 1 d .
H3D H 1.4398 0.4923 0.8701 0.062 Uiso 1 1 calc R
H3E H 1.3225 0.5455 0.7514 0.062 Uiso 1 1 calc R
N4 N 1.1341(4) 0.8345(5) 0.5050(4) 0.0380(11) Uani 1 1 d .
N5 N 0.9575(4) 0.7512(6) 0.3280(4) 0.0516(12) Uani 1 1 d .
H5A H 0.9217 0.7376 0.2496 0.062 Uiso 1 1 calc R
H5B H 0.9113 0.7189 0.3687 0.062 Uiso 1 1 calc R
O1 O 0.8297(4) 0.7010(6) 0.5755(4) 0.0656(13) Uani 1 1 d .
O2 O 0.7936(4) 0.5540(5) 0.4206(4) 0.0568(11) Uani 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'
O O 0.0106 0.0060 '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 N1 136.69(15) . . y
N4 Ag1 O1 115.36(16) . . y
N1 Ag1 O1 98.00(14) . . y
N4 Ag1 O2 87.89(14) . 3_766 y
N1 Ag1 O2 93.08(14) . 3_766 y
O1 Ag1 O2 127.51(14) . 3_766 y
N3 C1 N2 116.5(4) . . ?
N3 C1 N1 117.8(5) . . ?
N2 C1 N1 125.7(4) . . ?
N2 C2 N4 125.6(5) . 4_576 ?
N2 C2 C3 116.4(5) . . ?
N4 C2 C3 118.0(4) 4_576 . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C4 N1 118.3(5) . 4_575 ?
N5 C4 N4 117.9(4) . . ?
N1 C4 N4 123.7(4) 4_575 . ?
O2 C5 O1 123.0(5) . . ?
O2 C5 C7 120.1(5) . . ?
O1 C5 C7 116.9(5) . . ?
C7 C6 C8 121.7(5) . 3_666 ?
C7 C6 H6A 119.2 . . ?
C8 C6 H6A 119.2 3_666 . ?
C6 C7 C8 118.4(5) . . ?
C6 C7 C5 120.6(5) . . ?
C8 C7 C5 120.9(5) . . ?
C7 C8 C6 119.9(5) . 3_666 ?
C7 C8 H8A 120.0 . . ?
C6 C8 H8A 120.0 3_666 . ?
C4 N1 C1 114.2(4) 4_576 . ?
C4 N1 Ag1 121.7(3) 4_576 . ?
C1 N1 Ag1 123.4(3) . . ?
C2 N2 C1 114.8(4) . . ?
C1 N3 H3D 120.0 . . ?
C1 N3 H3E 120.0 . . ?
H3D N3 H3E 120.0 . . ?
C2 N4 C4 115.5(4) 4_575 . ?
C2 N4 Ag1 118.1(3) 4_575 . ?
C4 N4 Ag1 123.9(3) . . ?
C4 N5 H5A 120.0 . . ?
C4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C5 O1 Ag1 112.4(3) . . ?
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 2.222(4) . y
Ag1 N1 2.279(4) . y
Ag1 O1 2.322(4) . y
Ag1 O2 2.706(4) 3_766 y
C1 N3 1.321(6) . ?
C1 N2 1.321(6) . ?
C1 N1 1.358(6) . ?
C2 N2 1.311(6) . ?
C2 N4 1.336(6) 4_576 ?
C2 C3 1.469(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N5 1.329(6) . ?
C4 N1 1.343(6) 4_575 ?
C4 N4 1.343(7) . ?
C5 O2 1.221(6) . ?
C5 O1 1.255(6) . ?
C5 C7 1.493(7) . ?
C6 C7 1.366(7) . ?
C6 C8 1.380(7) 3_666 ?
C6 H6A 0.9500 . ?
C7 C8 1.374(7) . ?
C8 C6 1.380(7) 3_666 ?
C8 H8A 0.9500 . ?
N1 C4 1.343(6) 4_576 ?
N3 H3D 0.8800 . ?
N3 H3E 0.8800 . ?
N4 C2 1.336(6) 4_575 ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
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
N3 H3D N2 0.88 2.24 3.101(6) 164.8 3_867
N3 H3E O2 0.88 2.12 2.888(6) 145.8 3_766
N5 H5B O2 0.88 2.15 2.969(6) 155.1 .
N5 H5A O1 0.88 2.01 2.838(6) 157.0 4_575
