#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205963.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_7205963
loop_
_publ_author_name
'Wu, Chia-Jun'
'Sie, Ming-Jhe'
'Hsiao, Hui-Lin'
'Chen, Jhy-Der'
_publ_section_title
;
 Diverse Ag(i) complexes constructed from
 methyl-4-(5-halopyrimidin-2-ylcarbamoyl)benzoate ligands: roles of the
 halogen atom and anion
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4121
_journal_paper_doi               10.1039/c1ce05102d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C13 H10 Ag2 Cl N5 O9'
_chemical_formula_weight         631.45
_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                89.399(10)
_cell_angle_beta                 80.098(11)
_cell_angle_gamma                71.088(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5500(10)
_cell_length_b                   10.0750(11)
_cell_length_c                   12.7547(17)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      5.20
_cell_volume                     903.1(2)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.093
_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     289
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0313
_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)+(0.0264P)²+1.5883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                2591
_reflns_number_total             3171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05102d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205963
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 2.00686(6) -0.34263(4) 0.91519(3) 0.05055(13) Uani 1 1 d . . .
Ag2 Ag 1.47860(6) 0.30062(3) 0.83946(3) 0.05198(13) Uani 1 1 d . . .
Cl Cl 1.69538(18) -0.17424(13) 0.53764(9) 0.0480(3) Uani 1 1 d . . .
O1 O 1.7513(5) -0.1669(3) 1.0474(2) 0.0475(8) Uani 1 1 d . . .
O2 O 1.8214(6) 0.1528(4) 1.5105(3) 0.0621(10) Uani 1 1 d . . .
O3 O 1.7313(6) 0.3593(4) 1.4371(3) 0.0659(11) Uani 1 1 d . . .
O4 O 1.806(4) -0.491(4) 0.977(2) 0.068(7) Uani 0.50 1 d P . .
O4' O 1.752(4) -0.466(3) 0.975(2) 0.060(6) Uani 0.50 1 d P . .
O5 O 1.797(5) -0.681(4) 0.945(3) 0.049(5) Uani 0.50 1 d P . .
O5' O 1.763(5) -0.687(3) 0.931(3) 0.060(7) Uani 0.50 1 d P . .
O6 O 1.5963(6) -0.5080(4) 0.8737(3) 0.0682(11) Uani 1 1 d . . .
O7 O 1.2053(6) 0.4631(4) 0.7997(3) 0.0603(10) Uani 1 1 d . . .
O8 O 1.2973(6) 0.3139(4) 0.6683(3) 0.0695(12) Uani 1 1 d . . .
O9 O 1.0119(7) 0.4609(4) 0.6959(4) 0.0950(17) Uani 1 1 d . . .
N1 N 1.8131(5) -0.1643(3) 0.8266(3) 0.0341(8) Uani 1 1 d . . .
N2 N 1.6464(5) 0.0705(3) 0.7893(3) 0.0317(7) Uani 1 1 d . . .
N3 N 1.7442(5) 0.0246(3) 0.9516(3) 0.0310(7) Uani 1 1 d . . .
H3A H 1.7462 0.1093 0.9551 0.037 Uiso 1 1 calc R . .
N4 N 1.7188(6) -0.5557(4) 0.9280(3) 0.0409(9) Uani 1 1 d . . .
N5 N 1.1687(6) 0.4118(4) 0.7193(3) 0.0468(10) Uani 1 1 d . . .
C1 C 1.7966(6) -0.2074(4) 0.7304(3) 0.0382(10) Uani 1 1 d . . .
H1 H 1.8456 -0.3027 0.7105 0.046 Uiso 1 1 calc R . .
C2 C 1.7094(6) -0.1147(4) 0.6609(3) 0.0343(9) Uani 1 1 d . . .
C3 C 1.6356(6) 0.0259(4) 0.6924(3) 0.0348(9) Uani 1 1 d . . .
H3B H 1.5776 0.0907 0.6460 0.042 Uiso 1 1 calc R . .
C4 C 1.7351(5) -0.0275(4) 0.8518(3) 0.0288(8) Uani 1 1 d . . .
C5 C 1.7504(6) -0.0462(4) 1.0440(3) 0.0315(9) Uani 1 1 d . . .
C6 C 1.7585(6) 0.0318(4) 1.1409(3) 0.0305(9) Uani 1 1 d . . .
C7 C 1.6750(6) 0.1766(4) 1.1595(3) 0.0332(9) Uani 1 1 d . . .
H7 H 1.6157 0.2310 1.1081 0.040 Uiso 1 1 calc R . .
C8 C 1.6800(6) 0.2400(4) 1.2549(3) 0.0357(9) Uani 1 1 d . . .
H8 H 1.6241 0.3366 1.2673 0.043 Uiso 1 1 calc R . .
C9 C 1.7686(6) 0.1586(5) 1.3310(3) 0.0352(9) Uani 1 1 d . . .
C10 C 1.8512(6) 0.0147(5) 1.3138(3) 0.0379(10) Uani 1 1 d . . .
H10 H 1.9097 -0.0392 1.3657 0.045 Uiso 1 1 calc R . .
C11 C 1.8467(6) -0.0493(4) 1.2188(3) 0.0378(10) Uani 1 1 d . . .
H11 H 1.9023 -0.1460 1.2071 0.045 Uiso 1 1 calc R . .
C12 C 1.7765(6) 0.2215(5) 1.4363(3) 0.0401(10) Uani 1 1 d . . .
C13 C 1.7397(11) 0.4267(6) 1.5350(5) 0.081(2) Uani 1 1 d . . .
H13A H 1.7022 0.5265 1.5280 0.121 Uiso 1 1 calc R . .
H13B H 1.8673 0.3929 1.5490 0.121 Uiso 1 1 calc R . .
H13C H 1.6551 0.4054 1.5928 0.121 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 O7 112.98(12) . 1_645 ?
N1 Ag1 O4 174.0(7) . 2_947 ?
O7 Ag1 O4 73.0(7) 1_645 2_947 ?
N1 Ag1 O4 104.0(7) . . ?
O7 Ag1 O4 87.0(7) 1_645 . ?
O4 Ag1 O4 76.5(10) 2_947 . ?
N1 Ag1 O1 69.28(11) . . ?
O7 Ag1 O1 168.07(13) 1_645 . ?
O4 Ag1 O1 105.0(7) 2_947 . ?
O4 Ag1 O1 81.1(7) . . ?
N1 Ag1 O5 128.1(9) . 2_947 ?
O7 Ag1 O5 105.8(9) 1_645 2_947 ?
O4 Ag1 O5 47.2(11) 2_947 2_947 ?
O4 Ag1 O5 111.3(11) . 2_947 ?
O1 Ag1 O5 79.8(9) . 2_947 ?
N2 Ag2 O7 135.05(12) . . ?
N2 Ag2 O6 129.12(13) . 1_565 ?
O7 Ag2 O6 89.51(13) . 1_565 ?
C5 O1 Ag1 116.3(3) . . ?
C12 O3 C13 115.9(4) . . ?
N4 O4 Ag1 107(2) . 2_947 ?
N4 O4 Ag1 133(2) . . ?
Ag1 O4 Ag1 103.5(10) 2_947 . ?
N4 O5 Ag1 100.8(18) . 2_947 ?
N4 O6 Ag2 106.0(3) . 1_545 ?
N5 O7 Ag2 106.2(3) . . ?
N5 O7 Ag1 128.5(3) . 1_465 ?
Ag2 O7 Ag1 123.94(14) . 1_465 ?
C4 N1 C1 116.4(4) . . ?
C4 N1 Ag1 130.1(3) . . ?
C1 N1 Ag1 113.1(3) . . ?
C4 N2 C3 116.7(3) . . ?
C4 N2 Ag2 126.1(3) . . ?
C3 N2 Ag2 116.6(3) . . ?
C5 N3 C4 126.4(3) . . ?
C5 N3 H3A 116.8 . . ?
C4 N3 H3A 116.8 . . ?
O4' N4 O6 112.8(15) . . ?
O4' N4 O5 119(2) . . ?
O6 N4 O5 127.5(13) . . ?
O4' N4 O5' 135(2) . . ?
O6 N4 O5' 111.3(13) . . ?
O5 N4 O5' 16(2) . . ?
O4' N4 O4 18(3) . . ?
O6 N4 O4 129.2(15) . . ?
O5 N4 O4 103(2) . . ?
O5' N4 O4 119.5(19) . . ?
O9 N5 O8 123.6(4) . . ?
O9 N5 O7 119.3(4) . . ?
O8 N5 O7 117.1(4) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 Cl 120.1(3) . . ?
C3 C2 Cl 121.7(3) . . ?
N2 C3 C2 120.9(4) . . ?
N2 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
N1 C4 N2 126.0(4) . . ?
N1 C4 N3 119.5(3) . . ?
N2 C4 N3 114.5(3) . . ?
O1 C5 N3 122.1(4) . . ?
O1 C5 C6 121.2(4) . . ?
N3 C5 C6 116.7(3) . . ?
C7 C6 C11 119.6(4) . . ?
C7 C6 C5 123.8(4) . . ?
C11 C6 C5 116.5(4) . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 C12 117.3(4) . . ?
C8 C9 C12 122.0(4) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
O2 C12 O3 123.9(4) . . ?
O2 C12 C9 123.3(4) . . ?
O3 C12 C9 112.8(4) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 N1 2.338(3) . ?
Ag1 O7 2.376(3) 1_645 ?
Ag1 O4 2.40(3) 2_947 ?
Ag1 O4 2.49(3) . ?
Ag1 O1 2.536(3) . ?
Ag1 O5 2.57(3) 2_947 ?
Ag2 N2 2.288(3) . ?
Ag2 O7 2.312(3) . ?
Ag2 O6 2.442(4) 1_565 ?
Cl C2 1.721(4) . ?
O1 C5 1.214(5) . ?
O2 C12 1.197(6) . ?
O3 C12 1.317(6) . ?
O3 C13 1.447(6) . ?
O4 N4 1.30(3) . ?
O4 Ag1 2.40(3) 2_947 ?
O4' N4 1.21(3) . ?
O5 N4 1.24(4) . ?
O5 Ag1 2.57(3) 2_947 ?
O5' N4 1.25(3) . ?
O6 N4 1.221(5) . ?
O6 Ag2 2.442(4) 1_545 ?
O7 N5 1.264(5) . ?
O7 Ag1 2.376(3) 1_465 ?
O8 N5 1.230(5) . ?
O9 N5 1.215(5) . ?
N1 C4 1.329(5) . ?
N1 C1 1.345(5) . ?
N2 C4 1.340(5) . ?
N2 C3 1.344(5) . ?
N3 C5 1.371(5) . ?
N3 C4 1.403(5) . ?
N3 H3A 0.8600 . ?
C1 C2 1.369(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(6) . ?
C3 H3B 0.9300 . ?
C5 C6 1.493(5) . ?
C6 C7 1.393(6) . ?
C6 C11 1.399(6) . ?
C7 C8 1.392(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(6) . ?
C9 C12 1.509(6) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
