#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:31:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206720.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_7206720
loop_
_publ_author_name
'Hou, Gui-Ge'
'Wu, Yan'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
_publ_section_title
;
 Synthesis, structural characterization and properties of Ag(i)-complexes
 based on double-armed 1,3,4-oxadiazole bridging ligands
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6850
_journal_paper_doi               10.1039/c1ce05718a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C33 H23 Ag F6 N4 O3 P'
_chemical_formula_weight         776.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.991(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.406(4)
_cell_length_b                   18.749(3)
_cell_length_c                   8.3657(12)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.705
_cell_measurement_theta_min      2.729
_cell_volume                     3827.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9689
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0945P)²+1.9623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                2737
_reflns_number_total             3469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05718a.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3827.3(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7206720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.5000 0.09557(3) 0.0000 0.0442(2) Uani 1 2 d S
C1 C 0.36944(16) 0.0571(3) 0.0520(5) 0.0309(10) Uani 1 1 d .
C2 C 0.34779(17) 0.1290(3) 0.0698(5) 0.0312(10) Uani 1 1 d .
C3 C 0.37166(18) 0.1846(3) -0.0136(6) 0.0380(11) Uani 1 1 d .
H3 H 0.4006 0.1760 -0.0818 0.046 Uiso 1 1 calc R
C4 C 0.35182(19) 0.2528(3) 0.0062(6) 0.0456(13) Uani 1 1 d .
H4 H 0.3676 0.2904 -0.0490 0.055 Uiso 1 1 calc R
C5 C 0.30877(19) 0.2659(3) 0.1071(6) 0.0411(12) Uani 1 1 d .
H5 H 0.2958 0.3122 0.1203 0.049 Uiso 1 1 calc R
C6 C 0.28506(17) 0.2099(3) 0.1885(5) 0.0347(11) Uani 1 1 d .
C7 C 0.30371(17) 0.1419(3) 0.1704(5) 0.0325(10) Uani 1 1 d .
H7 H 0.2873 0.1045 0.2245 0.039 Uiso 1 1 calc R
C8 C 0.2133(2) 0.1741(3) 0.3600(6) 0.0449(12) Uani 1 1 d .
H8A H 0.2371 0.1501 0.4371 0.054 Uiso 1 1 calc R
H8B H 0.2009 0.1392 0.2817 0.054 Uiso 1 1 calc R
C9 C 0.16484(19) 0.2059(3) 0.4433(6) 0.0406(12) Uani 1 1 d .
C10 C 0.1328(2) 0.1624(3) 0.5376(7) 0.0614(16) Uani 1 1 d .
H10 H 0.1405 0.1139 0.5444 0.074 Uiso 1 1 calc R
C11 C 0.0894(2) 0.1900(3) 0.6216(7) 0.0621(16) Uani 1 1 d .
H11 H 0.0684 0.1606 0.6858 0.074 Uiso 1 1 calc R
C12 C 0.07750(19) 0.2629(3) 0.6090(6) 0.0457(13) Uani 1 1 d .
C13 C 0.1088(2) 0.3057(3) 0.5138(6) 0.0437(12) Uani 1 1 d .
H13 H 0.1007 0.3541 0.5051 0.052 Uiso 1 1 calc R
C14 C 0.1524(2) 0.2776(3) 0.4305(6) 0.0433(12) Uani 1 1 d .
H14 H 0.1733 0.3070 0.3660 0.052 Uiso 1 1 calc R
C15 C 0.0352(2) 0.2946(3) 0.7042(6) 0.0477(13) Uani 1 1 d .
C16 C 0.4999(4) 0.0000 0.3330(9) 0.171(8) Uani 1 2 d SD
H16 H 0.4996 0.0000 0.2218 0.205 Uiso 1 2 calc SR
C17 C 0.4523(3) 0.0000 0.4160(11) 0.100(4) Uani 1 2 d SD
H17 H 0.4191 0.0000 0.3600 0.120 Uiso 1 2 calc SR
C18 C 0.4521(3) 0.0000 0.5817(13) 0.155(7) Uani 1 2 d SD
H18 H 0.4190 0.0000 0.6349 0.186 Uiso 1 2 calc SR
F1 F 0.1847(2) 0.4411(2) 0.4834(6) 0.0990(14) Uani 1 1 d .
F2 F 0.2623(3) 0.5000 0.5146(14) 0.168(4) Uani 1 2 d S
F3 F 0.2469(3) 0.4396(3) 0.2994(9) 0.162(3) Uani 1 1 d .
F4 F 0.1701(4) 0.5000 0.2603(8) 0.147(3) Uani 1 2 d S
N1 N 0.41806(14) 0.0375(2) 0.0105(4) 0.0319(9) Uani 1 1 d .
N2 N 0.00330(18) 0.3207(3) 0.7839(6) 0.0579(13) Uani 1 1 d .
O1 O 0.33684(16) 0.0000 0.0823(5) 0.0308(10) Uani 1 2 d S
O2 O 0.24225(13) 0.22892(19) 0.2838(4) 0.0441(8) Uani 1 1 d .
P2 P 0.21552(10) 0.5000 0.3861(3) 0.0559(6) Uani 1 2 d S
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'
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
N1 Ag1 N1 122.93(19) 2_655 .
N1 Ag1 N2 112.52(14) 2_655 7_556
N1 Ag1 N2 104.05(14) . 7_556
N1 Ag1 N2 104.05(14) 2_655 8_554
N1 Ag1 N2 112.52(14) . 8_554
N2 Ag1 N2 98.2(3) 7_556 8_554
N1 C1 O1 111.6(4) . .
N1 C1 C2 128.7(4) . .
O1 C1 C2 119.7(3) . .
C3 C2 C7 120.4(4) . .
C3 C2 C1 119.2(4) . .
C7 C2 C1 120.4(4) . .
C4 C3 C2 119.0(4) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 120.8(5) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 119.6(5) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 O2 124.5(4) . .
C7 C6 C5 120.8(4) . .
O2 C6 C5 114.7(4) . .
C6 C7 C2 119.4(4) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
O2 C8 C9 108.9(4) . .
O2 C8 H8A 109.9 . .
C9 C8 H8A 109.9 . .
O2 C8 H8B 109.9 . .
C9 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
C14 C9 C10 119.4(5) . .
C14 C9 C8 121.5(5) . .
C10 C9 C8 119.1(5) . .
C11 C10 C9 120.9(6) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 119.2(5) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 119.8(5) . .
C13 C12 C15 119.4(5) . .
C11 C12 C15 120.6(5) . .
C12 C13 C14 120.6(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C9 C14 C13 120.1(5) . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N2 C15 C12 177.1(6) . .
C18 C16 C17 117.7(7) 5_656 .
C18 C16 H16 121.1 5_656 .
C17 C16 H16 121.1 . .
C16 C17 C18 121.8(7) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C16 C18 C17 120.5(8) 5_656 .
C16 C18 H18 119.7 5_656 .
C17 C18 H18 119.7 . .
C1 N1 N1 106.5(3) . 6
C1 N1 Ag1 133.1(3) . .
N1 N1 Ag1 118.53(9) 6 .
C15 N2 Ag1 138.8(4) . 7_556
C1 O1 C1 103.8(4) . 6
C6 O2 C8 117.8(4) . .
F4 P2 F2 179.7(6) . .
F4 P2 F3 92.1(4) . .
F2 P2 F3 87.7(5) . .
F4 P2 F3 92.1(4) . 6_565
F2 P2 F3 87.7(5) . 6_565
F3 P2 F3 93.5(5) . 6_565
F4 P2 F1 90.5(3) . .
F2 P2 F1 89.6(4) . .
F3 P2 F1 88.5(3) . .
F3 P2 F1 176.6(4) 6_565 .
F4 P2 F1 90.5(3) . 6_565
F2 P2 F1 89.6(4) . 6_565
F3 P2 F1 176.6(4) . 6_565
F3 P2 F1 88.5(3) 6_565 6_565
F1 P2 F1 89.4(4) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.280(3) 2_655
Ag1 N1 2.280(3) .
Ag1 N2 2.397(5) 7_556
Ag1 N2 2.397(5) 8_554
C1 N1 1.295(5) .
C1 O1 1.360(5) .
C1 C2 1.457(7) .
C2 C3 1.388(7) .
C2 C7 1.399(6) .
C3 C4 1.378(7) .
C3 H3 0.9300 .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C5 H5 0.9300 .
C6 C7 1.363(7) .
C6 O2 1.372(5) .
C7 H7 0.9300 .
C8 O2 1.407(6) .
C8 C9 1.506(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.382(7) .
C9 C10 1.387(8) .
C10 C11 1.381(7) .
C10 H10 0.9300 .
C11 C12 1.401(8) .
C11 H11 0.9300 .
C12 C13 1.372(7) .
C12 C15 1.443(7) .
C13 C14 1.387(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N2 1.144(6) .
C16 C18 1.360(6) 5_656
C16 C17 1.364(8) .
C16 H16 0.9300 .
C17 C18 1.386(8) .
C17 H17 0.9300 .
C18 C16 1.360(6) 5_656
C18 H18 0.9300 .
F1 P2 1.570(5) .
F2 P2 1.554(7) .
F3 P2 1.554(5) .
F4 P2 1.515(7) .
N1 N1 1.405(7) 6
N2 Ag1 2.397(5) 7_556
O1 C1 1.360(5) 6
P2 F3 1.554(5) 6_565
P2 F1 1.570(5) 6_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 24.3(7) . .
O1 C1 C2 C3 -156.4(4) . .
N1 C1 C2 C7 -155.3(4) . .
O1 C1 C2 C7 24.0(6) . .
C7 C2 C3 C4 1.0(7) . .
C1 C2 C3 C4 -178.6(4) . .
C2 C3 C4 C5 -0.1(7) . .
C3 C4 C5 C6 -0.4(7) . .
C4 C5 C6 C7 0.1(7) . .
C4 C5 C6 O2 -179.2(4) . .
O2 C6 C7 C2 -180.0(4) . .
C5 C6 C7 C2 0.8(6) . .
C3 C2 C7 C6 -1.3(6) . .
C1 C2 C7 C6 178.3(4) . .
O2 C8 C9 C14 3.8(7) . .
O2 C8 C9 C10 -174.8(5) . .
C14 C9 C10 C11 -1.5(9) . .
C8 C9 C10 C11 177.1(5) . .
C9 C10 C11 C12 0.9(9) . .
C10 C11 C12 C13 0.0(9) . .
C10 C11 C12 C15 -175.4(5) . .
C11 C12 C13 C14 -0.3(8) . .
C15 C12 C13 C14 175.1(5) . .
C10 C9 C14 C13 1.2(8) . .
C8 C9 C14 C13 -177.5(5) . .
C12 C13 C14 C9 -0.3(8) . .
C13 C12 C15 N2 -75(13) . .
C11 C12 C15 N2 101(13) . .
C18 C16 C17 C18 0.000(1) 5_656 .
C16 C17 C18 C16 0.000(1) . 5_656
O1 C1 N1 N1 0.9(4) . 6
C2 C1 N1 N1 -179.7(4) . 6
O1 C1 N1 Ag1 -162.5(3) . .
C2 C1 N1 Ag1 16.8(7) . .
N1 Ag1 N1 C1 161.9(4) 2_655 .
N2 Ag1 N1 C1 32.7(4) 7_556 .
N2 Ag1 N1 C1 -72.5(4) 8_554 .
N1 Ag1 N1 N1 0.0 2_655 6
N2 Ag1 N1 N1 -129.24(13) 7_556 6
N2 Ag1 N1 N1 125.57(14) 8_554 6
C12 C15 N2 Ag1 12(14) . 7_556
N1 C1 O1 C1 -1.4(6) . 6
C2 C1 O1 C1 179.2(2) . 6
C7 C6 O2 C8 -4.3(6) . .
C5 C6 O2 C8 174.9(4) . .
C9 C8 O2 C6 -174.1(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.012 534.4 34.0
2 0.500 0.500 -0.015 534.4 34.0
