#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205967.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_7205967
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            'C54 H48 Ag2 B2 F8 I4 N12 O14'
_chemical_formula_weight         1986.00
_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                92.219(9)
_cell_angle_beta                 95.523(9)
_cell_angle_gamma                94.117(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8556(12)
_cell_length_b                   10.8736(14)
_cell_length_c                   15.375(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.39
_cell_measurement_theta_min      5.15
_cell_volume                     1634.1(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0459
_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)+(0.0443P)²+1.6032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3824
_reflns_number_total             5668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05102d.txt
_cod_data_source_block           6
_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_cell_volume        1634.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205967
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 -0.07931(6) 0.54799(5) 0.19357(3) 0.04104(17) Uani 1 1 d . . .
I1 I -0.20346(5) 0.36779(5) -0.18275(3) 0.04821(17) Uani 1 1 d . . .
I2 I -0.24528(6) 0.51705(5) 0.55669(3) 0.05061(17) Uani 1 1 d . . .
O1 O -0.3225(5) 0.5831(5) 0.2304(3) 0.0485(13) Uani 1 1 d . . .
O2 O -0.6693(7) 1.1126(5) 0.3855(4) 0.0682(18) Uani 1 1 d . . .
O3 O -0.6944(6) 0.9618(4) 0.4789(3) 0.0499(14) Uani 1 1 d . . .
O4 O -0.0287(6) 0.3408(5) 0.1385(3) 0.0564(15) Uani 1 1 d . . .
O5 O 0.4056(7) -0.1449(7) 0.0330(4) 0.082(2) Uani 1 1 d . . .
O6 O 0.2860(5) -0.1024(5) -0.0908(3) 0.0515(14) Uani 1 1 d . . .
O7 O -0.6080(9) 1.3259(8) 0.3011(5) 0.088(3) Uani 1 1 d . . .
H7B H -0.649(12) 1.271(10) 0.318(7) 0.09(5) Uiso 1 1 d . . .
N1 N -0.2296(6) 0.5544(5) 0.0659(3) 0.0378(14) Uani 1 1 d . . .
N2 N -0.3988(7) 0.6352(6) -0.0323(4) 0.0499(17) Uani 1 1 d . . .
N3 N -0.3813(6) 0.6957(5) 0.1132(3) 0.0394(15) Uani 1 1 d . . .
H3A H -0.4217 0.7599 0.0973 0.047 Uiso 1 1 calc R . .
N4 N -0.0941(6) 0.4169(5) 0.3114(3) 0.0384(14) Uani 1 1 d . . .
N5 N -0.0764(7) 0.2410(5) 0.3982(4) 0.0496(17) Uani 1 1 d . . .
N6 N -0.0123(6) 0.2296(5) 0.2604(4) 0.0430(15) Uani 1 1 d . . .
H6 H 0.0099 0.1583 0.2766 0.052 Uiso 1 1 calc R . .
C1 C -0.1956(8) 0.4836(7) -0.0007(4) 0.0412(18) Uani 1 1 d . . .
H1 H -0.1270 0.4302 0.0101 0.049 Uiso 1 1 calc R . .
C2 C -0.2584(7) 0.4866(7) -0.0846(4) 0.0392(17) Uani 1 1 d . . .
C3 C -0.3592(8) 0.5672(7) -0.0981(5) 0.050(2) Uani 1 1 d . . .
H3B H -0.4007 0.5744 -0.1545 0.060 Uiso 1 1 calc R . .
C4 C -0.3328(7) 0.6249(6) 0.0471(4) 0.0334(16) Uani 1 1 d . . .
C5 C -0.3719(7) 0.6747(7) 0.2007(4) 0.0402(18) Uani 1 1 d . . .
C6 C -0.4297(7) 0.7678(6) 0.2575(4) 0.0350(17) Uani 1 1 d . . .
C7 C -0.4351(8) 0.8894(7) 0.2386(5) 0.0454(19) Uani 1 1 d . . .
H7 H -0.3951 0.9192 0.1904 0.054 Uiso 1 1 calc R . .
C8 C -0.5003(8) 0.9686(7) 0.2914(5) 0.047(2) Uani 1 1 d . . .
H8 H -0.5021 1.0514 0.2786 0.056 Uiso 1 1 calc R . .
C9 C -0.5620(7) 0.9265(7) 0.3620(4) 0.0389(17) Uani 1 1 d . . .
C10 C -0.5490(8) 0.8047(7) 0.3844(4) 0.0423(18) Uani 1 1 d . . .
H10 H -0.5852 0.7757 0.4341 0.051 Uiso 1 1 calc R . .
C11 C -0.4825(8) 0.7273(7) 0.3329(4) 0.0450(19) Uani 1 1 d . . .
H11 H -0.4726 0.6465 0.3487 0.054 Uiso 1 1 calc R . .
C12 C -0.6453(8) 1.0111(7) 0.4093(5) 0.0421(18) Uani 1 1 d . . .
C13 C -0.7865(9) 1.0372(8) 0.5234(5) 0.060(2) Uani 1 1 d . . .
H13A H -0.8169 0.9946 0.5724 0.091 Uiso 1 1 calc R . .
H13B H -0.8640 1.0517 0.4834 0.091 Uiso 1 1 calc R . .
H13C H -0.7388 1.1147 0.5436 0.091 Uiso 1 1 calc R . .
C14 C -0.1420(7) 0.4753(7) 0.3796(5) 0.0435(19) Uani 1 1 d . . .
H14 H -0.1627 0.5569 0.3742 0.052 Uiso 1 1 calc R . .
C15 C -0.1618(7) 0.4211(7) 0.4563(5) 0.0414(18) Uani 1 1 d . . .
C16 C -0.1266(9) 0.3020(7) 0.4631(5) 0.053(2) Uani 1 1 d . . .
H16 H -0.1380 0.2625 0.5148 0.063 Uiso 1 1 calc R . .
C17 C -0.0650(7) 0.3000(6) 0.3245(4) 0.0380(17) Uani 1 1 d . . .
C18 C 0.0107(8) 0.2531(7) 0.1761(4) 0.0392(17) Uani 1 1 d . . .
C19 C 0.0885(7) 0.1597(6) 0.1301(4) 0.0352(16) Uani 1 1 d . . .
C20 C 0.1682(8) 0.0777(7) 0.1749(4) 0.048(2) Uani 1 1 d . . .
H20 H 0.1742 0.0778 0.2356 0.057 Uiso 1 1 calc R . .
C21 C 0.2382(9) -0.0035(7) 0.1288(5) 0.052(2) Uani 1 1 d . . .
H21 H 0.2868 -0.0617 0.1587 0.062 Uiso 1 1 calc R . .
C22 C 0.2378(7) -0.0003(6) 0.0391(5) 0.0386(17) Uani 1 1 d . . .
C23 C 0.1589(7) 0.0836(6) -0.0062(4) 0.0386(18) Uani 1 1 d . . .
H23 H 0.1547 0.0846 -0.0669 0.046 Uiso 1 1 calc R . .
C24 C 0.0878(8) 0.1642(6) 0.0394(4) 0.0404(18) Uani 1 1 d . . .
H24 H 0.0388 0.2223 0.0096 0.048 Uiso 1 1 calc R . .
C25 C 0.3193(9) -0.0897(7) -0.0055(5) 0.047(2) Uani 1 1 d . . .
C26 C 0.3589(9) -0.1920(8) -0.1367(5) 0.063(2) Uani 1 1 d . . .
H26A H 0.3269 -0.1960 -0.1978 0.094 Uiso 1 1 calc R . .
H26B H 0.3430 -0.2717 -0.1131 0.094 Uiso 1 1 calc R . .
H26C H 0.4551 -0.1677 -0.1294 0.094 Uiso 1 1 calc R . .
C27 C -0.4745(10) 1.3448(9) 0.3400(6) 0.074(3) Uani 1 1 d . . .
H27A H -0.4222 1.2793 0.3211 0.110 Uiso 1 1 calc R . .
H27B H -0.4746 1.3456 0.4024 0.110 Uiso 1 1 calc R . .
H27C H -0.4345 1.4223 0.3233 0.110 Uiso 1 1 calc R . .
B B -0.0198(11) 0.8448(8) 0.2951(6) 0.051(3) Uani 1 1 d . . .
F1 F -0.0758(6) 0.8046(5) 0.2122(3) 0.0849(17) Uani 1 1 d . . .
F2 F -0.0836(7) 0.7771(5) 0.3545(4) 0.0949(19) Uani 1 1 d . . .
F3 F -0.0382(6) 0.9679(4) 0.3092(4) 0.0902(19) Uani 1 1 d . . .
F4 F 0.1171(5) 0.8285(6) 0.3023(4) 0.0873(18) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 N4 128.9(2) . . ?
N1 Ag O4 86.75(18) . . ?
N4 Ag O4 73.64(18) . . ?
N1 Ag O1 68.86(17) . . ?
N4 Ag O1 80.31(17) . . ?
O4 Ag O1 119.13(19) . . ?
N1 Ag I1 116.96(15) . 2_565 ?
N4 Ag I1 109.53(15) . 2_565 ?
O4 Ag I1 88.91(15) . 2_565 ?
O1 Ag I1 151.94(12) . 2_565 ?
C2 I1 Ag 102.0(2) . 2_565 ?
C5 O1 Ag 116.1(4) . . ?
C12 O3 C13 115.2(6) . . ?
C18 O4 Ag 131.4(5) . . ?
C25 O6 C26 115.4(6) . . ?
C27 O7 H7B 114(9) . . ?
C4 N1 C1 115.8(6) . . ?
C4 N1 Ag 130.7(4) . . ?
C1 N1 Ag 113.2(4) . . ?
C3 N2 C4 117.0(6) . . ?
C5 N3 C4 127.3(6) . . ?
C5 N3 H3A 116.3 . . ?
C4 N3 H3A 116.3 . . ?
C17 N4 C14 114.9(6) . . ?
C17 N4 Ag 134.2(4) . . ?
C14 N4 Ag 110.9(4) . . ?
C16 N5 C17 117.0(6) . . ?
C18 N6 C17 131.6(6) . . ?
C18 N6 H6 114.2 . . ?
C17 N6 H6 114.2 . . ?
N1 C1 C2 122.7(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 116.9(6) . . ?
C3 C2 I1 123.3(5) . . ?
C1 C2 I1 119.7(5) . . ?
N2 C3 C2 121.6(7) . . ?
N2 C3 H3B 119.2 . . ?
C2 C3 H3B 119.2 . . ?
N1 C4 N2 125.8(6) . . ?
N1 C4 N3 120.0(6) . . ?
N2 C4 N3 114.2(6) . . ?
O1 C5 N3 122.1(6) . . ?
O1 C5 C6 121.9(6) . . ?
N3 C5 C6 116.0(6) . . ?
C7 C6 C11 118.8(6) . . ?
C7 C6 C5 123.6(6) . . ?
C11 C6 C5 117.5(6) . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.7(6) . . ?
C8 C9 C12 118.7(7) . . ?
C10 C9 C12 122.5(6) . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 121.1(7) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
O2 C12 O3 123.3(7) . . ?
O2 C12 C9 123.5(7) . . ?
O3 C12 C9 113.1(7) . . ?
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 . . ?
N4 C14 C15 123.5(7) . . ?
N4 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 116.8(6) . . ?
C14 C15 I2 120.6(5) . . ?
C16 C15 I2 122.6(6) . . ?
N5 C16 C15 122.1(7) . . ?
N5 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N5 C17 N4 125.8(6) . . ?
N5 C17 N6 113.0(6) . . ?
N4 C17 N6 121.1(6) . . ?
O4 C18 N6 123.8(6) . . ?
O4 C18 C19 120.4(6) . . ?
N6 C18 C19 115.9(6) . . ?
C20 C19 C24 119.5(6) . . ?
C20 C19 C18 122.7(6) . . ?
C24 C19 C18 117.6(6) . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.3(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 119.1(6) . . ?
C21 C22 C25 117.8(6) . . ?
C23 C22 C25 123.0(6) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O5 C25 O6 123.8(7) . . ?
O5 C25 C22 122.9(7) . . ?
O6 C25 C22 113.3(7) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F2 B F4 110.6(8) . . ?
F2 B F3 109.7(7) . . ?
F4 B F3 109.3(8) . . ?
F2 B F1 108.4(8) . . ?
F4 B F1 108.8(7) . . ?
F3 B F1 110.2(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
Ag N1 2.349(5) . ?
Ag N4 2.357(5) . ?
Ag O4 2.477(5) . ?
Ag O1 2.566(5) . ?
Ag I1 2.8927(9) 2_565 ?
I1 C2 2.084(6) . ?
I1 Ag 2.8926(9) 2_565 ?
I2 C15 2.096(7) . ?
O1 C5 1.225(8) . ?
O2 C12 1.208(9) . ?
O3 C12 1.332(9) . ?
O3 C13 1.465(8) . ?
O4 C18 1.204(8) . ?
O5 C25 1.199(9) . ?
O6 C25 1.320(9) . ?
O6 C26 1.452(8) . ?
O7 C27 1.390(12) . ?
O7 H7B 0.76(10) . ?
N1 C4 1.334(8) . ?
N1 C1 1.340(8) . ?
N2 C3 1.335(9) . ?
N2 C4 1.339(8) . ?
N3 C5 1.369(8) . ?
N3 C4 1.394(8) . ?
N3 H3A 0.8600 . ?
N4 C17 1.341(8) . ?
N4 C14 1.347(8) . ?
N5 C16 1.331(9) . ?
N5 C17 1.333(9) . ?
N6 C18 1.367(9) . ?
N6 C17 1.388(8) . ?
N6 H6 0.8600 . ?
C1 C2 1.379(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(10) . ?
C3 H3B 0.9300 . ?
C5 C6 1.490(9) . ?
C6 C7 1.368(10) . ?
C6 C11 1.390(9) . ?
C7 C8 1.392(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(10) . ?
C9 C12 1.491(9) . ?
C10 C11 1.377(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.362(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(10) . ?
C16 H16 0.9300 . ?
C18 C19 1.509(9) . ?
C19 C20 1.389(9) . ?
C19 C24 1.398(9) . ?
C20 C21 1.375(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(9) . ?
C22 C25 1.492(9) . ?
C23 C24 1.373(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
B F2 1.367(11) . ?
B F4 1.368(11) . ?
B F3 1.376(10) . ?
B F1 1.381(11) . ?
