#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203115.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_7203115
loop_
_publ_author_name
'Yueh-Hua Wang'
'Kuan-Lun Chu'
'Huan-Ching Chen'
'Chun-Wei Yeh'
'Zhi-Kai Chan'
'Maw-Cherng Suen'
'Jhy-Der Chen'
'Ju-Chun Wang'
_publ_section_title
;
 Adjusting the frameworks of polymeric silver(<small>I</small>)
 complexes with 2-aminopyrimidyl ligands by changing the counterions
;
_journal_name_full               CrystEngComm
_journal_page_first              84
_journal_page_last               93
_journal_paper_doi               10.1039/b511584a
_journal_year                    2006
_chemical_formula_sum            'C6 H9 Ag N4 O3'
_chemical_formula_weight         293.04
_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                 94.902(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9107(10)
_cell_length_b                   19.287(2)
_cell_length_c                   12.2767(7)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.85
_cell_volume                     1866.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4290
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.97
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.089
_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     265
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0304
_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)+(0.0215P)²+3.5078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                2799
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511584a.txt
_cod_data_source_block           4
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203115
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.29901(5) 0.419956(15) 0.50449(3) 0.04869(11) Uani 1 1 d . . .
Ag2 Ag 0.70922(5) 0.159454(17) 0.68635(3) 0.05542(12) Uani 1 1 d . . .
O1 O 0.8599(5) 0.2584(2) 1.0093(3) 0.0735(10) Uani 1 1 d . . .
O2 O 0.7942(6) 0.33460(17) 0.8873(3) 0.0802(12) Uani 1 1 d . . .
O3 O 0.7012(5) 0.23114(16) 0.8642(3) 0.0657(9) Uani 1 1 d . . .
O4 O 0.4896(6) 0.5286(2) 0.2360(3) 0.0896(13) Uani 1 1 d . . .
O5 O 0.3671(6) 0.4393(2) 0.2941(4) 0.1038(16) Uani 1 1 d . . .
O6 O 0.4121(5) 0.5276(2) 0.3956(3) 0.0781(11) Uani 1 1 d . . .
N1 N 0.1402(4) 0.47861(15) 0.6207(2) 0.0345(7) Uani 1 1 d . . .
N2 N 0.2571(5) 0.58404(16) 0.5790(3) 0.0489(9) Uani 1 1 d . . .
H2NA H 0.2861 0.5634 0.5189 0.051(13) Uiso 1 1 d R . .
H2NB H 0.2535 0.6294 0.5864 0.046(12) Uiso 1 1 d R . .
N3 N 0.1308(4) 0.57611(15) 0.7407(2) 0.0345(7) Uani 1 1 d . . .
N4 N 0.3580(4) 0.30445(15) 0.5053(2) 0.0357(7) Uani 1 1 d . . .
N5 N 0.5288(5) 0.31205(17) 0.6664(3) 0.0515(9) Uani 1 1 d . . .
H5NA H 0.5161 0.3568 0.6587 0.067(16) Uiso 1 1 d R . .
H5NB H 0.5936 0.2915 0.7231 0.049(12) Uiso 1 1 d R . .
N6 N 0.4980(4) 0.20469(15) 0.5845(2) 0.0345(7) Uani 1 1 d . . .
N7 N 0.7897(5) 0.27480(16) 0.9204(3) 0.0428(8) Uani 1 1 d . . .
N8 N 0.4219(5) 0.49816(18) 0.3057(3) 0.0444(8) Uani 1 1 d . . .
C1 C 0.1749(5) 0.54548(18) 0.6476(3) 0.0326(8) Uani 1 1 d . . .
C2 C 0.0325(5) 0.53961(19) 0.8035(3) 0.0375(8) Uani 1 1 d . . .
C3 C -0.0254(7) 0.5760(2) 0.9015(4) 0.0557(12) Uani 1 1 d . . .
H3A H -0.0955 0.5475 0.9328 0.060(15) Uiso 1 1 d R . .
H3B H -0.0829 0.6182 0.8798 0.072 Uiso 1 1 d R . .
H3C H 0.0703 0.5871 0.9518 0.072 Uiso 1 1 d R . .
C4 C -0.0148(5) 0.4723(2) 0.7771(3) 0.0412(9) Uani 1 1 d . . .
H4A H -0.0864 0.4477 0.8194 0.049 Uiso 1 1 calc R . .
C5 C 0.0470(5) 0.44246(19) 0.6866(3) 0.0372(8) Uani 1 1 d . . .
C6 C 0.0113(6) 0.3681(2) 0.6579(4) 0.0515(11) Uani 1 1 d . . .
H6C H -0.0643 0.3500 0.7064 0.074(17) Uiso 1 1 d R . .
H6B H -0.0413 0.3611 0.5918 0.09(2) Uiso 1 1 d R . .
H6A H 0.1178 0.3431 0.6579 0.086(19) Uiso 1 1 d R . .
C7 C 0.4618(5) 0.27363(18) 0.5837(3) 0.0344(8) Uani 1 1 d . . .
C8 C 0.2819(5) 0.26387(19) 0.4261(3) 0.0390(9) Uani 1 1 d . . .
C9 C 0.1696(7) 0.2983(2) 0.3388(4) 0.0597(13) Uani 1 1 d . . .
H9A H 0.0931 0.3309 0.3794 0.14(3) Uiso 1 1 d R . .
H9B H 0.0992 0.2634 0.2962 0.10(2) Uiso 1 1 d R . .
H9C H 0.2360 0.3245 0.2913 0.116 Uiso 1 1 d R . .
C10 C 0.3104(6) 0.19344(19) 0.4259(3) 0.0421(9) Uani 1 1 d . . .
H10A H 0.2547 0.1655 0.3725 0.050 Uiso 1 1 calc R . .
C11 C 0.4215(5) 0.16509(18) 0.5051(3) 0.0349(8) Uani 1 1 d . . .
C12 C 0.4641(6) 0.08934(19) 0.5057(4) 0.0471(10) Uani 1 1 d . . .
H12A H 0.4439 0.0683 0.5825 0.077(17) Uiso 1 1 d R . .
H12B H 0.4005 0.0614 0.4585 0.064(15) Uiso 1 1 d R . .
H12C H 0.5815 0.0839 0.4933 0.077 Uiso 1 1 d 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'
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 127.35(11) . . ?
N1 Ag1 O5 133.88(12) . . ?
N1 Ag1 O6 98.85(11) . . ?
N4 Ag1 O5 94.67(12) . . ?
N4 Ag1 O6 133.40(11) . . ?
O5 Ag1 O6 46.51(10) . . ?
N6 Ag2 N3 156.30(11) . 2_646 ?
N6 Ag2 O3 101.36(11) . . ?
N3 Ag2 O3 95.85(11) 2_646 . ?
N7 O3 Ag2 139.9(3) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Ag1 118.8(2) . . ?
C1 N1 Ag1 121.0(3) . . ?
C1 N2 H2NA 116.8 . . ?
C1 N2 H2NB 117.8 . . ?
H2NA N2 H2NB 123.1 . . ?
C2 N3 C1 117.3(3) . . ?
C2 N3 Ag2 119.6(2) . 2_656 ?
C1 N3 Ag2 118.9(2) . 2_656 ?
C7 N4 C8 117.7(3) . . ?
C7 N4 Ag1 123.1(2) . . ?
C8 N4 Ag1 119.1(2) . . ?
C7 N5 H5NA 115.6 . . ?
C7 N5 H5NB 119.9 . . ?
H5NA N5 H5NB 124.1 . . ?
C11 N6 C7 118.0(3) . . ?
C11 N6 Ag2 117.7(2) . . ?
C7 N6 Ag2 123.1(3) . . ?
O1 N7 O2 121.1(4) . . ?
O1 N7 O3 120.3(4) . . ?
O2 N7 O3 118.5(4) . . ?
O4 N8 O5 123.2(5) . . ?
O4 N8 O6 118.2(4) . . ?
O5 N8 O6 118.6(5) . . ?
N2 C1 N1 118.5(3) . . ?
N2 C1 N3 117.6(3) . . ?
N1 C1 N3 124.0(3) . . ?
N3 C2 C4 121.1(4) . . ?
N3 C2 C3 116.7(3) . . ?
C4 C2 C3 122.2(4) . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 110.2 . . ?
C2 C3 H3C 110.1 . . ?
H3A C3 H3C 110.2 . . ?
H3B C3 H3C 108.5 . . ?
C5 C4 C2 118.3(4) . . ?
C5 C4 H4A 120.9 . . ?
C2 C4 H4A 120.9 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 121.1(4) . . ?
C5 C6 H6C 108.7 . . ?
C5 C6 H6B 115.0 . . ?
H6C C6 H6B 104.3 . . ?
C5 C6 H6A 109.2 . . ?
H6C C6 H6A 114.4 . . ?
H6B C6 H6A 105.3 . . ?
N5 C7 N4 118.6(3) . . ?
N5 C7 N6 117.9(3) . . ?
N4 C7 N6 123.5(3) . . ?
N4 C8 C10 120.7(4) . . ?
N4 C8 C9 117.5(3) . . ?
C10 C8 C9 121.8(4) . . ?
C8 C9 H9A 105.3 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 110.0 . . ?
C8 C9 H9C 110.3 . . ?
H9A C9 H9C 110.3 . . ?
H9B C9 H9C 110.3 . . ?
C11 C10 C8 119.2(4) . . ?
C11 C10 H10A 120.4 . . ?
C8 C10 H10A 120.4 . . ?
N6 C11 C10 120.8(3) . . ?
N6 C11 C12 117.7(3) . . ?
C10 C11 C12 121.5(4) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 117.5 . . ?
H12A C12 H12B 103.0 . . ?
C11 C12 H12C 109.1 . . ?
H12A C12 H12C 108.8 . . ?
H12B C12 H12C 108.8 . . ?
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 2.276(3) . ?
Ag1 N1 2.280(3) . ?
Ag1 O5 2.709(6) . ?
Ag1 O6 2.666(4) . ?
Ag2 N6 2.182(3) . ?
Ag2 N3 2.189(3) 2_646 ?
Ag2 O3 2.590(3) . ?
O1 N7 1.223(5) . ?
O2 N7 1.225(5) . ?
O3 N7 1.262(5) . ?
O4 N8 1.200(5) . ?
O5 N8 1.219(5) . ?
O6 N8 1.249(5) . ?
N1 C5 1.337(5) . ?
N1 C1 1.354(5) . ?
N2 C1 1.334(5) . ?
N2 H2NA 0.8854 . ?
N2 H2NB 0.8805 . ?
N3 C2 1.341(5) . ?
N3 C1 1.358(5) . ?
N3 Ag2 2.190(3) 2_656 ?
N4 C7 1.349(5) . ?
N4 C8 1.349(5) . ?
N5 C7 1.331(5) . ?
N5 H5NA 0.8723 . ?
N5 H5NB 0.9178 . ?
N6 C11 1.341(5) . ?
N6 C7 1.360(5) . ?
C2 C4 1.383(5) . ?
C2 C3 1.497(5) . ?
C3 H3A 0.8903 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.498(5) . ?
C6 H6C 0.9455 . ?
C6 H6B 0.8900 . ?
C6 H6A 0.9701 . ?
C8 C10 1.377(5) . ?
C8 C9 1.489(6) . ?
C9 H9A 1.0300 . ?
C9 H9B 0.9936 . ?
C9 H9C 0.9600 . ?
C10 C11 1.368(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.499(5) . ?
C12 H12A 1.0513 . ?
C12 H12B 0.9098 . ?
C12 H12C 0.9599 . ?
