#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205965.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_7205965
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 Ag I N4 O6'
_chemical_formula_weight         553.02
_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                88.204(7)
_cell_angle_beta                 86.411(8)
_cell_angle_gamma                80.948(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4597(7)
_cell_length_b                   8.0105(6)
_cell_length_c                   13.5106(10)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.99
_cell_measurement_theta_min      6.01
_cell_volume                     795.53(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.7948
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0271
_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)+(0.0283P)²+2.0979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                2602
_reflns_number_total             2781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05102d.txt
_cod_data_source_block           4
_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               7205965
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
Ag Ag 1.29310(6) 1.42819(4) 1.12683(3) 0.04940(12) Uani 1 1 d . . .
I I 1.24231(4) 1.16767(3) 1.006665(19) 0.03570(10) Uani 1 1 d . . .
O1 O 1.1735(4) 0.4155(4) 1.2958(2) 0.0496(8) Uani 1 1 d . . .
O2 O 0.3711(4) 0.1865(4) 1.5756(3) 0.0477(8) Uani 1 1 d . . .
O3 O 0.6189(4) 0.0559(4) 1.6465(2) 0.0486(8) Uani 1 1 d . . .
O4 O 1.6252(6) 1.3090(5) 1.1376(3) 0.0666(11) Uani 1 1 d . . .
O5 O 1.8547(5) 1.4392(5) 1.1150(4) 0.0759(12) Uani 1 1 d . . .
O6 O 1.596(3) 1.585(2) 1.1309(9) 0.067(3) Uani 0.60 1 d P . .
O6' O 1.577(3) 1.554(3) 1.0877(17) 0.097(9) Uani 0.40 1 d P . .
N1 N 1.1622(5) 0.7044(4) 1.1618(2) 0.0325(7) Uani 1 1 d . . .
N2 N 0.9544(5) 0.6502(4) 1.2944(3) 0.0338(7) Uani 1 1 d . . .
H2A H 0.8502 0.6904 1.3220 0.041 Uiso 1 1 calc R . .
N3 N 0.9604(5) 0.9231(4) 1.2446(3) 0.0393(8) Uani 1 1 d . . .
N4 N 1.6905(6) 1.4412(5) 1.1216(3) 0.0460(9) Uani 1 1 d . . .
C1 C 1.0330(5) 0.7612(5) 1.2301(3) 0.0313(8) Uani 1 1 d . . .
C2 C 1.0195(6) 1.0371(5) 1.1826(3) 0.0388(9) Uani 1 1 d . . .
H2B H 0.9707 1.1507 1.1892 0.047 Uiso 1 1 calc R . .
C3 C 1.1526(5) 0.9902(5) 1.1081(3) 0.0297(8) Uani 1 1 d . . .
C4 C 1.2219(5) 0.8213(5) 1.1006(3) 0.0326(8) Uani 1 1 d . . .
H4 H 1.3125 0.7873 1.0517 0.039 Uiso 1 1 calc R . .
C5 C 1.0200(6) 0.4853(5) 1.3198(3) 0.0346(9) Uani 1 1 d . . .
C6 C 0.8918(6) 0.3963(5) 1.3824(3) 0.0321(8) Uani 1 1 d . . .
C7 C 0.9639(6) 0.2783(5) 1.4534(3) 0.0381(9) Uani 1 1 d . . .
H7 H 1.0891 0.2542 1.4586 0.046 Uiso 1 1 calc R . .
C8 C 0.8504(6) 0.1973(5) 1.5159(3) 0.0346(9) Uani 1 1 d . . .
H8 H 0.8990 0.1205 1.5639 0.041 Uiso 1 1 calc R . .
C9 C 0.6628(6) 0.2306(5) 1.5072(3) 0.0322(8) Uani 1 1 d . . .
C10 C 0.5918(6) 0.3431(5) 1.4342(3) 0.0350(9) Uani 1 1 d . . .
H10 H 0.4671 0.3624 1.4266 0.042 Uiso 1 1 calc R . .
C11 C 0.7051(6) 0.4268(5) 1.3729(3) 0.0354(9) Uani 1 1 d . . .
H11 H 0.6563 0.5037 1.3250 0.042 Uiso 1 1 calc R . .
C12 C 0.5337(6) 0.1561(5) 1.5781(3) 0.0339(9) Uani 1 1 d . . .
C13 C 0.5049(7) -0.0186(7) 1.7207(4) 0.0529(13) Uani 1 1 d . . .
H13A H 0.5802 -0.0890 1.7655 0.079 Uiso 1 1 calc R . .
H13B H 0.4304 -0.0856 1.6888 0.079 Uiso 1 1 calc R . .
H13C H 0.4287 0.0695 1.7570 0.079 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 Ag O1 75.25(11) 1_565 1_565 ?
N1 Ag O6' 84.4(6) 1_565 . ?
O1 Ag O6' 119.5(6) 1_565 . ?
N1 Ag O4 125.37(12) 1_565 . ?
O1 Ag O4 103.44(13) 1_565 . ?
O6' Ag O4 47.9(6) . . ?
N1 Ag I 139.32(9) 1_565 . ?
O1 Ag I 116.44(9) 1_565 . ?
O6' Ag I 115.8(6) . . ?
O4 Ag I 91.28(10) . . ?
C3 I Ag 103.11(11) . . ?
C5 O1 Ag 120.8(3) . 1_545 ?
C12 O3 C13 116.5(4) . . ?
N4 O4 Ag 98.9(3) . . ?
O6' O6 N4 73(3) . . ?
O6 O6' N4 76(3) . . ?
O6 O6' Ag 105(4) . . ?
N4 O6' Ag 99.8(14) . . ?
C1 N1 C4 116.2(3) . . ?
C1 N1 Ag 129.6(3) . 1_545 ?
C4 N1 Ag 114.2(3) . 1_545 ?
C5 N2 C1 129.1(3) . . ?
C5 N2 H2A 115.5 . . ?
C1 N2 H2A 115.5 . . ?
C2 N3 C1 116.7(4) . . ?
O5 N4 O6' 124.9(12) . . ?
O5 N4 O4 121.0(4) . . ?
O6' N4 O4 111.1(13) . . ?
O5 N4 O6 115.4(10) . . ?
O6' N4 O6 31.2(14) . . ?
O4 N4 O6 122.1(10) . . ?
N1 C1 N3 126.3(4) . . ?
N1 C1 N2 121.0(4) . . ?
N3 C1 N2 112.6(3) . . ?
N3 C2 C3 121.3(4) . . ?
N3 C2 H2B 119.4 . . ?
C3 C2 H2B 119.4 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 I 120.4(3) . . ?
C2 C3 I 121.8(3) . . ?
N1 C4 C3 121.7(4) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
O1 C5 N2 123.5(4) . . ?
O1 C5 C6 121.2(4) . . ?
N2 C5 C6 115.2(3) . . ?
C11 C6 C7 119.4(4) . . ?
C11 C6 C5 122.6(4) . . ?
C7 C6 C5 118.1(4) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 C12 118.4(4) . . ?
C8 C9 C12 121.9(4) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
O2 C12 O3 123.6(4) . . ?
O2 C12 C9 124.1(4) . . ?
O3 C12 C9 112.3(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
Ag N1 2.324(3) 1_565 ?
Ag O1 2.404(3) 1_565 ?
Ag O6' 2.51(2) . ?
Ag O4 2.523(4) . ?
Ag I 2.7700(5) . ?
I C3 2.100(4) . ?
O1 C5 1.222(5) . ?
O1 Ag 2.404(3) 1_545 ?
O2 C12 1.201(5) . ?
O3 C12 1.331(5) . ?
O3 C13 1.449(5) . ?
O4 N4 1.240(5) . ?
O5 N4 1.220(6) . ?
O6 O6' 0.67(3) . ?
O6 N4 1.258(17) . ?
O6' N4 1.24(2) . ?
N1 C1 1.328(5) . ?
N1 C4 1.341(5) . ?
N1 Ag 2.324(3) 1_545 ?
N2 C5 1.375(5) . ?
N2 C1 1.393(5) . ?
N2 H2A 0.8600 . ?
N3 C2 1.328(5) . ?
N3 C1 1.340(5) . ?
C2 C3 1.386(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.487(5) . ?
C6 C11 1.389(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(6) . ?
C9 C12 1.493(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
