#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205968.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_7205968
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            'C52 H40 Ag2 F12 I4 N12 O12 P2'
_chemical_formula_weight         2038.24
_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                73.417(13)
_cell_angle_beta                 77.433(14)
_cell_angle_gamma                72.924(13)
_cell_formula_units_Z            1
_cell_length_a                   11.6037(19)
_cell_length_b                   11.6541(16)
_cell_length_c                   13.053(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.58
_cell_volume                     1599.8(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7300
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0507
_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)+(0.0797P)²+6.6592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                5099
_reflns_number_total             5583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05102d.txt
_cod_data_source_block           7
_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               7205968
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 0.66225(4) -0.01783(4) 0.64114(3) 0.04820(12) Uani 1 1 d . . .
I1 I 0.15721(3) 0.07419(4) 0.53453(3) 0.05403(12) Uani 1 1 d . . .
I2 I 0.95311(5) 0.13394(5) 0.88127(5) 0.08668(17) Uani 1 1 d . . .
O1 O 0.6497(4) -0.0783(4) 0.8320(3) 0.0588(11) Uani 1 1 d . . .
O2 O 0.6597(4) -0.3955(5) 1.3992(3) 0.0621(11) Uani 1 1 d . . .
O3 O 0.8326(4) -0.3344(4) 1.3353(3) 0.0607(11) Uani 1 1 d . . .
O4 O 0.5559(4) 0.1746(4) 0.5242(3) 0.0558(10) Uani 1 1 d . . .
O5 O 0.3944(5) 0.6293(4) 0.0322(4) 0.0723(13) Uani 1 1 d . . .
O6 O 0.2726(4) 0.5023(5) 0.0813(4) 0.0687(12) Uani 1 1 d . . .
N1 N 0.4611(4) -0.0419(4) 0.7098(3) 0.0450(10) Uani 1 1 d . . .
N2 N 0.3071(5) -0.1339(6) 0.8259(4) 0.0624(14) Uani 1 1 d . . .
N3 N 0.4833(4) -0.1592(4) 0.8882(3) 0.0469(10) Uani 1 1 d . . .
H3A H 0.4548 -0.2126 0.9403 0.056 Uiso 1 1 calc R . .
N4 N 0.7347(4) 0.1580(4) 0.6472(4) 0.0482(11) Uani 1 1 d . . .
N5 N 0.7620(5) 0.3587(4) 0.6165(4) 0.0529(12) Uani 1 1 d . . .
N6 N 0.6519(4) 0.3245(4) 0.5089(3) 0.0443(10) Uani 1 1 d . . .
H6 H 0.6562 0.3975 0.4720 0.053 Uiso 1 1 calc R . .
C1 C 0.3837(5) 0.0087(5) 0.6356(4) 0.0467(12) Uani 1 1 d . . .
H1 H 0.4095 0.0581 0.5698 0.056 Uiso 1 1 calc R . .
C2 C 0.2706(5) -0.0096(5) 0.6530(4) 0.0466(12) Uani 1 1 d . . .
C3 C 0.2352(6) -0.0859(6) 0.7506(5) 0.0624(16) Uani 1 1 d . . .
H3B H 0.1595 -0.1037 0.7631 0.075 Uiso 1 1 calc R . .
C4 C 0.4165(5) -0.1081(5) 0.8015(4) 0.0435(12) Uani 1 1 d . . .
C5 C 0.5864(5) -0.1364(5) 0.9020(4) 0.0439(12) Uani 1 1 d . . .
C6 C 0.6202(5) -0.1883(5) 1.0136(4) 0.0437(12) Uani 1 1 d . . .
C7 C 0.5322(5) -0.1897(6) 1.1057(4) 0.0507(13) Uani 1 1 d . . .
H7 H 0.4499 -0.1602 1.0988 0.061 Uiso 1 1 calc R . .
C8 C 0.5679(5) -0.2352(6) 1.2073(5) 0.0529(14) Uani 1 1 d . . .
H8 H 0.5099 -0.2339 1.2689 0.064 Uiso 1 1 calc R . .
C9 C 0.6906(5) -0.2828(5) 1.2165(4) 0.0433(11) Uani 1 1 d . . .
C10 C 0.7772(5) -0.2815(6) 1.1253(5) 0.0568(15) Uani 1 1 d . . .
H10 H 0.8593 -0.3131 1.1324 0.068 Uiso 1 1 calc R . .
C11 C 0.7434(5) -0.2340(6) 1.0237(5) 0.0567(15) Uani 1 1 d . . .
H11 H 0.8022 -0.2324 0.9625 0.068 Uiso 1 1 calc R . .
C12 C 0.7243(6) -0.3433(5) 1.3275(4) 0.0482(13) Uani 1 1 d . . .
C13 C 0.8788(7) -0.4030(7) 1.4354(5) 0.0673(18) Uani 1 1 d . . .
H13A H 0.9576 -0.3906 1.4332 0.101 Uiso 1 1 calc R . .
H13B H 0.8856 -0.4894 1.4447 0.101 Uiso 1 1 calc R . .
H13C H 0.8240 -0.3747 1.4947 0.101 Uiso 1 1 calc R . .
C14 C 0.8020(5) 0.1207(5) 0.7268(5) 0.0537(14) Uani 1 1 d . . .
H14 H 0.8166 0.0382 0.7643 0.064 Uiso 1 1 calc R . .
C15 C 0.8501(5) 0.1979(6) 0.7552(4) 0.0509(13) Uani 1 1 d . . .
C16 C 0.8284(6) 0.3190(6) 0.6970(5) 0.0545(14) Uani 1 1 d . . .
H16 H 0.8606 0.3742 0.7142 0.065 Uiso 1 1 calc R . .
C17 C 0.7192(5) 0.2760(5) 0.5948(4) 0.0430(12) Uani 1 1 d . . .
C18 C 0.5801(5) 0.2724(5) 0.4753(4) 0.0411(11) Uani 1 1 d . . .
C19 C 0.5269(5) 0.3442(5) 0.3745(4) 0.0405(11) Uani 1 1 d . . .
C20 C 0.5815(5) 0.4269(5) 0.2933(4) 0.0467(12) Uani 1 1 d . . .
H20 H 0.6540 0.4409 0.3000 0.056 Uiso 1 1 calc R . .
C21 C 0.5259(5) 0.4876(5) 0.2027(5) 0.0507(13) Uani 1 1 d . . .
H21 H 0.5617 0.5434 0.1484 0.061 Uiso 1 1 calc R . .
C22 C 0.4190(5) 0.4679(5) 0.1904(4) 0.0415(11) Uani 1 1 d . . .
C23 C 0.3673(5) 0.3823(5) 0.2693(5) 0.0473(12) Uani 1 1 d . . .
H23 H 0.2964 0.3662 0.2610 0.057 Uiso 1 1 calc R . .
C24 C 0.4215(5) 0.3210(5) 0.3604(4) 0.0439(12) Uani 1 1 d . . .
H24 H 0.3869 0.2631 0.4133 0.053 Uiso 1 1 calc R . .
C25 C 0.3629(5) 0.5422(5) 0.0928(5) 0.0499(13) Uani 1 1 d . . .
C26 C 0.2031(7) 0.5706(8) -0.0065(6) 0.073(2) Uani 1 1 d . . .
H26A H 0.1407 0.5310 -0.0048 0.109 Uiso 1 1 calc R . .
H26B H 0.2564 0.5725 -0.0742 0.109 Uiso 1 1 calc R . .
H26C H 0.1663 0.6535 0.0013 0.109 Uiso 1 1 calc R . .
P P 0.00477(18) 0.6970(2) 0.72778(16) 0.0716(5) Uani 1 1 d . . .
F1 F 0.0188(9) 0.7244(11) 0.8300(7) 0.215(5) Uani 1 1 d . . .
F2 F 0.1101(9) 0.5847(9) 0.7352(9) 0.201(4) Uani 1 1 d . . .
F3 F -0.0063(12) 0.6831(10) 0.6215(8) 0.279(6) Uani 1 1 d . . .
F4 F -0.076(2) 0.636(3) 0.783(3) 0.523(18) Uani 1 1 d . . .
F5 F -0.0867(14) 0.8106(13) 0.7120(10) 0.403(8) Uani 1 1 d . . .
F6 F 0.087(2) 0.7664(17) 0.6642(17) 0.441(13) 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'
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'
P P 0.1023 0.0942 '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
O1 Ag N1 73.61(14) . . ?
O1 Ag N4 87.40(16) . . ?
N1 Ag N4 124.31(16) . . ?
O1 Ag O4 129.87(16) . . ?
N1 Ag O4 83.38(14) . . ?
N4 Ag O4 69.74(14) . . ?
O1 Ag I1 135.04(11) . 2_656 ?
N1 Ag I1 136.52(12) . 2_656 ?
N4 Ag I1 93.35(12) . 2_656 ?
O4 Ag I1 91.66(11) . 2_656 ?
C2 I1 Ag 95.87(16) . 2_656 ?
C5 O1 Ag 132.5(4) . . ?
C12 O3 C13 115.9(5) . . ?
C18 O4 Ag 135.0(4) . . ?
C25 O6 C26 118.8(5) . . ?
C4 N1 C1 114.7(5) . . ?
C4 N1 Ag 131.3(3) . . ?
C1 N1 Ag 113.3(3) . . ?
C3 N2 C4 116.6(5) . . ?
C5 N3 C4 129.3(4) . . ?
C5 N3 H3A 115.3 . . ?
C4 N3 H3A 115.3 . . ?
C17 N4 C14 116.0(5) . . ?
C17 N4 Ag 135.9(4) . . ?
C14 N4 Ag 108.0(4) . . ?
C17 N5 C16 116.8(5) . . ?
C18 N6 C17 129.1(4) . . ?
C18 N6 H6 115.4 . . ?
C17 N6 H6 115.4 . . ?
C2 C1 N1 122.7(5) . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
C1 C2 C3 117.6(5) . . ?
C1 C2 I1 119.9(4) . . ?
C3 C2 I1 122.4(4) . . ?
N2 C3 C2 121.1(6) . . ?
N2 C3 H3B 119.4 . . ?
C2 C3 H3B 119.4 . . ?
N1 C4 N2 127.1(5) . . ?
N1 C4 N3 121.0(5) . . ?
N2 C4 N3 111.9(4) . . ?
O1 C5 N3 124.9(5) . . ?
O1 C5 C6 120.0(5) . . ?
N3 C5 C6 115.1(4) . . ?
C11 C6 C7 120.2(5) . . ?
C11 C6 C5 118.0(5) . . ?
C7 C6 C5 121.8(5) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 C12 121.7(5) . . ?
C8 C9 C12 117.8(5) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C6 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
O2 C12 O3 124.9(5) . . ?
O2 C12 C9 122.9(5) . . ?
O3 C12 C9 112.2(5) . . ?
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 122.7(5) . . ?
N4 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 117.2(5) . . ?
C14 C15 I2 120.8(4) . . ?
C16 C15 I2 122.0(4) . . ?
N5 C16 C15 121.3(6) . . ?
N5 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N5 C17 N4 125.9(5) . . ?
N5 C17 N6 113.3(5) . . ?
N4 C17 N6 120.8(5) . . ?
O4 C18 N6 123.5(5) . . ?
O4 C18 C19 120.0(5) . . ?
N6 C18 C19 116.5(4) . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 C18 117.3(4) . . ?
C20 C19 C18 123.2(5) . . ?
C21 C20 C19 118.7(5) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 C25 117.9(5) . . ?
C23 C22 C25 122.8(5) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
O5 C25 O6 123.6(6) . . ?
O5 C25 C22 124.2(6) . . ?
O6 C25 C22 112.2(5) . . ?
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 . . ?
F4 P F6 176.7(19) . . ?
F4 P F5 91.4(14) . . ?
F6 P F5 86.0(12) . . ?
F4 P F3 95.6(16) . . ?
F6 P F3 82.3(11) . . ?
F5 P F3 89.5(6) . . ?
F4 P F2 94.7(14) . . ?
F6 P F2 87.9(11) . . ?
F5 P F2 173.8(9) . . ?
F3 P F2 88.6(5) . . ?
F4 P F1 89.5(15) . . ?
F6 P F1 92.4(11) . . ?
F5 P F1 87.1(6) . . ?
F3 P F1 173.9(8) . . ?
F2 P F1 94.3(6) . . ?
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 O1 2.371(4) . ?
Ag N1 2.379(4) . ?
Ag N4 2.459(5) . ?
Ag O4 2.474(4) . ?
Ag I1 2.8353(8) 2_656 ?
I1 C2 2.085(5) . ?
I1 Ag 2.8354(8) 2_656 ?
I2 C15 2.079(5) . ?
O1 C5 1.217(7) . ?
O2 C12 1.202(7) . ?
O3 C12 1.319(7) . ?
O3 C13 1.445(7) . ?
O4 C18 1.216(6) . ?
O5 C25 1.194(7) . ?
O6 C25 1.315(7) . ?
O6 C26 1.449(7) . ?
N1 C4 1.317(7) . ?
N1 C1 1.355(7) . ?
N2 C3 1.321(8) . ?
N2 C4 1.340(7) . ?
N3 C5 1.357(7) . ?
N3 C4 1.401(7) . ?
N3 H3A 0.8600 . ?
N4 C17 1.327(7) . ?
N4 C14 1.331(7) . ?
N5 C17 1.325(8) . ?
N5 C16 1.333(8) . ?
N6 C18 1.366(7) . ?
N6 C17 1.395(7) . ?
N6 H6 0.8600 . ?
C1 C2 1.351(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(8) . ?
C3 H3B 0.9300 . ?
C5 C6 1.499(7) . ?
C6 C11 1.392(8) . ?
C6 C7 1.397(8) . ?
C7 C8 1.386(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(8) . ?
C9 C12 1.499(7) . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.355(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(9) . ?
C16 H16 0.9300 . ?
C18 C19 1.495(7) . ?
C19 C24 1.387(7) . ?
C19 C20 1.392(7) . ?
C20 C21 1.379(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(7) . ?
C22 C25 1.482(8) . ?
C23 C24 1.377(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
P F4 1.305(17) . ?
P F6 1.403(15) . ?
P F5 1.426(9) . ?
P F3 1.479(8) . ?
P F2 1.502(8) . ?
P F1 1.509(8) . ?
