#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501856.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_4501856
loop_
_publ_author_name
'Sun, Di'
'Zhang, Na'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Series of Ag(I) Coordination Complexes Derived from Aminopyrimidyl
 Ligands and Dicarboxylates: Syntheses, Crystal Structures, and Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3699
_journal_paper_doi               10.1021/cg100554u
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C18 H18 Ag2 N6 O4, H2 O'
_chemical_formula_sum            'C18 H20 Ag2 N6 O5'
_chemical_formula_weight         616.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.792(14)
_cell_angle_beta                 98.424(12)
_cell_angle_gamma                109.836(14)
_cell_formula_units_Z            2
_cell_length_a                   8.9879(13)
_cell_length_b                   11.2940(18)
_cell_length_c                   12.2234(17)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.6835
_cell_measurement_theta_min      2.5101
_cell_volume                     1029.7(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9059
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.8292
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0389
_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)+(0.0259P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                2595
_reflns_number_total             3993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100554u_si_002.cif
_cod_data_source_block           p4
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4501856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.96331(4) 0.66156(4) 0.27598(4) 0.03544(13) Uani 1 1 d .
Ag2 Ag 0.66194(4) 0.78667(4) 0.19463(4) 0.03384(13) Uani 1 1 d .
C1 C 1.1827(5) 0.9024(5) 0.5607(4) 0.0230(10) Uani 1 1 d .
C2 C 1.3192(6) 0.7828(6) 0.4635(5) 0.0383(14) Uani 1 1 d .
H2A H 1.3186 0.7071 0.3975 0.046 Uiso 1 1 calc R
C3 C 1.4650(6) 0.8729(6) 0.5557(5) 0.0385(14) Uani 1 1 d .
H3A H 1.5621 0.8610 0.5533 0.046 Uiso 1 1 calc R
C4 C 1.4624(5) 0.9835(5) 0.6535(5) 0.0312(12) Uani 1 1 d .
C5 C 1.6171(6) 1.0904(6) 0.7605(5) 0.0495(17) Uani 1 1 d .
H5A H 1.6345 1.1835 0.7722 0.074 Uiso 1 1 calc R
H5B H 1.7110 1.0738 0.7432 0.074 Uiso 1 1 calc R
H5C H 1.6048 1.0822 0.8344 0.074 Uiso 1 1 calc R
C6 C 0.6362(5) 0.4003(5) 0.0639(4) 0.0223(11) Uani 1 1 d .
C7 C 0.4604(6) 0.1991(6) 0.0596(5) 0.0472(15) Uani 1 1 d .
H7A H 0.3615 0.1172 0.0235 0.057 Uiso 1 1 calc R
C8 C 0.5683(7) 0.2297(7) 0.1666(6) 0.0553(17) Uani 1 1 d .
H8A H 0.5445 0.1683 0.2021 0.066 Uiso 1 1 calc R
C9 C 0.7101(6) 0.3496(6) 0.2212(5) 0.0357(13) Uani 1 1 d .
C10 C 0.8350(6) 0.3903(7) 0.3415(5) 0.0556(17) Uani 1 1 d .
H10A H 0.9253 0.4804 0.3667 0.083 Uiso 1 1 calc R
H10B H 0.8772 0.3205 0.3294 0.083 Uiso 1 1 calc R
H10C H 0.7816 0.3960 0.4046 0.083 Uiso 1 1 calc R
C11 C 0.9931(6) 1.0419(6) 0.1178(5) 0.0355(13) Uani 1 1 d .
H11A H 0.9894 1.0718 0.1988 0.043 Uiso 1 1 calc R
C12 C 0.9944(5) 0.9122(5) 0.0569(4) 0.0262(11) Uani 1 1 d .
C13 C 1.0028(6) 0.8723(6) -0.0621(5) 0.0357(13) Uani 1 1 d .
H13A H 1.0058 0.7862 -0.1051 0.043 Uiso 1 1 calc R
C14 C 0.9833(5) 0.8155(5) 0.1176(5) 0.0258(12) Uani 1 1 d .
C15 C 0.3943(5) 0.4421(6) 0.3826(5) 0.0353(13) Uani 1 1 d .
H15A H 0.3231 0.4012 0.3023 0.042 Uiso 1 1 calc R
C16 C 0.5401(5) 0.5630(5) 0.4228(4) 0.0256(11) Uani 1 1 d .
C17 C 0.6470(6) 0.6184(6) 0.5405(5) 0.0330(12) Uani 1 1 d .
H17A H 0.7476 0.6972 0.5681 0.040 Uiso 1 1 calc R
C18 C 0.5827(5) 0.6312(5) 0.3393(4) 0.0247(11) Uani 1 1 d .
N1 N 1.0414(4) 0.9129(4) 0.5678(4) 0.0324(11) Uani 1 1 d .
H1A H 0.9498 0.8520 0.5094 0.039 Uiso 1 1 calc R
H1B H 1.0415 0.9806 0.6308 0.039 Uiso 1 1 calc R
N2 N 1.1765(4) 0.7951(4) 0.4607(4) 0.0295(10) Uani 1 1 d .
N3 N 1.3214(4) 0.9980(4) 0.6576(4) 0.0271(9) Uani 1 1 d .
N4 N 0.6749(5) 0.4871(4) 0.0126(4) 0.0398(11) Uani 1 1 d .
H4A H 0.6085 0.4674 -0.0564 0.048 Uiso 1 1 calc R
H4B H 0.7663 0.5630 0.0483 0.048 Uiso 1 1 calc R
N5 N 0.7457(4) 0.4394(4) 0.1731(4) 0.0260(9) Uani 1 1 d .
N6 N 0.4918(4) 0.2826(4) 0.0046(4) 0.0298(10) Uani 1 1 d .
O1 O 0.9613(4) 0.8521(4) 0.2215(3) 0.0302(8) Uani 1 1 d .
O1W O 1.1225(4) 0.5013(4) 0.1957(3) 0.0523(11) Uani 1 1 d .
H1WB H 1.2278 0.5319 0.2152 0.063 Uiso 1 1 d R
H1WA H 1.0809 0.4400 0.1200 0.063 Uiso 1 1 d R
O2 O 0.9966(4) 0.7044(4) 0.0598(3) 0.0330(8) Uani 1 1 d .
O3 O 0.7229(4) 0.7284(4) 0.3728(3) 0.0363(9) Uani 1 1 d .
O4 O 0.4701(4) 0.5883(4) 0.2418(3) 0.0409(9) 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'
Ag Ag -0.8971 1.1015 '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'
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
N2 Ag1 N5 137.91(14) . . y
N2 Ag1 O1 99.28(13) . . y
N5 Ag1 O1 120.75(12) . . y
N2 Ag1 O1W 88.99(12) . . y
N5 Ag1 O1W 78.61(12) . . y
O1 Ag1 O1W 125.47(12) . . y
N6 Ag2 N3 113.60(13) 2_665 2_776 y
N6 Ag2 O1 113.20(12) 2_665 . y
N3 Ag2 O1 99.61(12) 2_776 . y
N6 Ag2 O3 149.40(13) 2_665 . y
N3 Ag2 O3 87.33(13) 2_776 . y
O1 Ag2 O3 82.99(11) . . y
N6 Ag2 O4 100.74(12) 2_665 . y
N3 Ag2 O4 105.82(13) 2_776 . y
O1 Ag2 O4 124.14(10) . . y
O3 Ag2 O4 50.30(10) . . y
N1 C1 N2 117.9(4) . . ?
N1 C1 N3 117.2(4) . . ?
N2 C1 N3 124.9(4) . . ?
N2 C2 C3 124.5(5) . . ?
N2 C2 H2A 117.7 . . ?
C3 C2 H2A 117.7 . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 H3A 121.6 . . ?
C4 C3 H3A 121.6 . . ?
N3 C4 C3 121.2(4) . . ?
N3 C4 C5 117.5(4) . . ?
C3 C4 C5 121.3(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 N6 118.0(4) . . ?
N4 C6 N5 116.5(4) . . ?
N6 C6 N5 125.5(4) . . ?
N6 C7 C8 122.0(5) . . ?
N6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
N5 C9 C8 121.3(5) . . ?
N5 C9 C10 116.6(5) . . ?
C8 C9 C10 122.1(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 121.7(5) 2_775 . ?
C13 C11 H11A 119.1 2_775 . ?
C12 C11 H11A 119.1 . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 C14 121.0(5) . . ?
C11 C12 C14 121.3(5) . . ?
C11 C13 C12 120.7(5) 2_775 . ?
C11 C13 H13A 119.7 2_775 . ?
C12 C13 H13A 119.7 . . ?
O2 C14 O1 124.5(5) . . ?
O2 C14 C12 117.4(5) . . ?
O1 C14 C12 118.1(4) . . ?
C17 C15 C16 121.1(4) 2_666 . ?
C17 C15 H15A 119.4 2_666 . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C18 120.7(4) . . ?
C15 C16 C18 121.0(4) . . ?
C15 C17 C16 120.5(5) 2_666 . ?
C15 C17 H17A 119.8 2_666 . ?
C16 C17 H17A 119.8 . . ?
O3 C18 O4 124.1(5) . . ?
O3 C18 C16 118.8(4) . . ?
O4 C18 C16 117.0(4) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 C1 115.2(4) . . ?
C2 N2 Ag1 117.6(3) . . ?
C1 N2 Ag1 126.1(3) . . ?
C4 N3 C1 117.4(4) . . ?
C4 N3 Ag2 118.6(3) . 2_776 ?
C1 N3 Ag2 122.4(3) . 2_776 ?
C6 N4 H4A 120.0 . . ?
C6 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C9 N5 C6 116.3(4) . . ?
C9 N5 Ag1 123.2(3) . . ?
C6 N5 Ag1 120.2(3) . . ?
C7 N6 C6 115.3(4) . . ?
C7 N6 Ag2 122.5(3) . 2_665 ?
C6 N6 Ag2 121.2(3) . 2_665 ?
C14 O1 Ag2 109.4(3) . . ?
C14 O1 Ag1 103.7(3) . . ?
Ag2 O1 Ag1 94.24(11) . . ?
Ag1 O1W H1WB 124.3 . . ?
Ag1 O1W H1WA 116.1 . . ?
H1WB O1W H1WA 108.2 . . ?
C18 O3 Ag2 95.2(3) . . ?
C18 O4 Ag2 90.3(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 N2 2.299(4) . y
Ag1 N5 2.304(4) . y
Ag1 O1 2.482(3) . y
Ag1 O1W 2.671(3) . y
Ag2 N6 2.306(4) 2_665 y
Ag2 N3 2.369(4) 2_776 y
Ag2 O1 2.471(3) . y
Ag2 O3 2.536(3) . y
Ag2 O4 2.636(4) . y
C1 N1 1.327(5) . ?
C1 N2 1.342(6) . ?
C1 N3 1.351(5) . ?
C2 N2 1.333(6) . ?
C2 C3 1.354(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(7) . ?
C3 H3A 0.9300 . ?
C4 N3 1.337(5) . ?
C4 C5 1.502(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N4 1.328(6) . ?
C6 N6 1.347(5) . ?
C6 N5 1.352(5) . ?
C7 N6 1.328(6) . ?
C7 C8 1.355(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.346(7) . ?
C8 H8A 0.9300 . ?
C9 N5 1.326(6) . ?
C9 C10 1.515(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.371(7) 2_775 ?
C11 C12 1.380(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.375(7) . ?
C12 C14 1.518(7) . ?
C13 C11 1.371(7) 2_775 ?
C13 H13A 0.9300 . ?
C14 O2 1.247(5) . ?
C14 O1 1.250(6) . ?
C15 C17 1.376(7) 2_666 ?
C15 C16 1.386(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(6) . ?
C16 C18 1.510(7) . ?
C17 C15 1.376(7) 2_666 ?
C17 H17A 0.9300 . ?
C18 O3 1.240(5) . ?
C18 O4 1.251(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N3 Ag2 2.369(4) 2_776 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N6 Ag2 2.306(4) 2_665 ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8499 . ?
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
N1 H1B O1 0.86 2.08 2.944(5) 177.6 2_776
N1 H1A O3 0.86 2.06 2.913(5) 172.4 .
N4 H4B O2 0.86 2.09 2.891(5) 155.3 .
N4 H4A O4 0.86 2.05 2.861(5) 157.0 2_665
O1W H1WB O4 0.85 1.99 2.834(5) 173.6 1_655
O1W H1WA O2 0.85 2.02 2.871(5) 174.7 2_765
