#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:34:17 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350190.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_4350190
loop_
_publ_author_name
'Dong, Yu-Bin'
'Xu, Hong-Xia'
'Ma, Jian-Ping'
'Huang, Ru-Qi'
_publ_section_title
;
 Silver(I) coordination polymers based on a nano-sized bent
 bis(3-acetylenylphenyl-(4-cyanophenyl))oxadiazole ligand: the role of
 ligand isomerism and the templating effect of polyatomic anions and
 solvent intermediates.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3325
_journal_page_last               3343
_journal_paper_doi               10.1021/ic052158w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C47 H31 Ag B F4 N4 O'
_chemical_formula_weight         862.44
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.008(3)
_cell_length_b                   24.794(4)
_cell_length_c                   34.955(6)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.324
_cell_measurement_theta_min      2.208
_cell_volume                     16474(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21706
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6992
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.457
_refine_diff_density_rms         '0.069 End ===='
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0593
_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)+(0.0842P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2126
_reflns_number_total             3830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052158wsi20051219_053724.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4350190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.6250 0.6250 0.573515(15) 0.0657(2) Uani 1 2 d S
N1 N 0.51974(17) 0.62142(15) 0.60512(10) 0.0544(9) Uani 1 1 d .
N2 N -0.0968(3) 0.8080(2) 0.47246(17) 0.1024(18) Uani 1 1 d .
C1 C 0.4549(2) 0.61895(17) 0.59477(13) 0.0507(11) Uani 1 1 d .
C2 C 0.4250(2) 0.61138(18) 0.55667(15) 0.0570(12) Uani 1 1 d .
C3 C 0.4611(2) 0.5827(2) 0.52920(15) 0.0680(14) Uani 1 1 d .
H3 H 0.5043 0.5671 0.5349 0.082 Uiso 1 1 calc R
C4 C 0.4327(3) 0.5773(2) 0.49339(17) 0.0849(17) Uani 1 1 d .
H4 H 0.4570 0.5580 0.4748 0.102 Uiso 1 1 calc R
C5 C 0.3683(3) 0.6002(2) 0.48449(18) 0.0825(16) Uani 1 1 d .
H5 H 0.3496 0.5958 0.4601 0.099 Uiso 1 1 calc R
C6 C 0.3319(3) 0.6292(2) 0.51136(16) 0.0704(14) Uani 1 1 d .
C7 C 0.3603(2) 0.63472(19) 0.54792(15) 0.0626(13) Uani 1 1 d .
H7 H 0.3360 0.6540 0.5665 0.075 Uiso 1 1 calc R
C8 C 0.2663(3) 0.6553(2) 0.50243(17) 0.0803(16) Uani 1 1 d .
C9 C 0.2128(3) 0.6780(3) 0.49648(18) 0.093(2) Uani 1 1 d .
C10 C 0.1463(3) 0.7050(2) 0.4910(2) 0.0841(18) Uani 1 1 d .
C11 C 0.1098(3) 0.7009(3) 0.4565(2) 0.103(2) Uani 1 1 d .
H11 H 0.1286 0.6809 0.4365 0.124 Uiso 1 1 calc R
C12 C 0.0461(3) 0.7265(3) 0.4522(2) 0.103(2) Uani 1 1 d .
H12 H 0.0215 0.7233 0.4293 0.124 Uiso 1 1 calc R
C13 C 0.0189(3) 0.7566(3) 0.4816(2) 0.0828(18) Uani 1 1 d .
C14 C -0.0463(3) 0.7851(3) 0.47648(19) 0.0895(19) Uani 1 1 d .
C15 C 0.0557(3) 0.7613(3) 0.5155(2) 0.103(2) Uani 1 1 d .
H15 H 0.0377 0.7818 0.5355 0.123 Uiso 1 1 calc R
C16 C 0.1191(3) 0.7354(3) 0.5195(2) 0.099(2) Uani 1 1 d .
H16 H 0.1438 0.7389 0.5423 0.118 Uiso 1 1 calc R
C17 C 0.3750 0.8750 0.4151(5) 0.212(12) Uani 1 2 d SD
H17 H 0.3750 0.8750 0.4417 0.254 Uiso 1 2 calc SR
C18 C 0.3213(8) 0.8721(11) 0.3913(3) 0.330(12) Uani 1 1 d D
H18 H 0.2779 0.8643 0.4023 0.396 Uiso 1 1 calc R
C19 C 0.2505(14) 0.7363(9) 0.3834(5) 0.321(12) Uani 1 1 d D
H19 H 0.2718 0.7616 0.3992 0.385 Uiso 1 1 calc R
C20 C 0.2774(10) 0.6855(13) 0.3809(5) 0.280(13) Uani 1 1 d D
H20 H 0.3172 0.6756 0.3947 0.336 Uiso 1 1 calc R
C21 C 0.2439(14) 0.6501(6) 0.3578(8) 0.258(12) Uani 1 1 d D
H21 H 0.2550 0.6136 0.3593 0.309 Uiso 1 1 calc R
C22 C 0.1946(14) 0.6669(10) 0.3323(6) 0.374(16) Uani 1 1 d D
H22 H 0.1835 0.6463 0.3109 0.449 Uiso 1 1 calc R
C23 C 0.1620(7) 0.7147(12) 0.3391(6) 0.255(9) Uani 1 1 d D
H23 H 0.1193 0.7227 0.3274 0.307 Uiso 1 1 calc R
C24 C 0.1926(15) 0.7501(7) 0.3629(6) 0.240(9) Uani 1 1 d D
H24 H 0.1738 0.7845 0.3655 0.288 Uiso 1 1 calc R
B1 B 0.6250 0.7686(9) 0.6250 0.144(5) Uiso 1 2 d S
F1 F 0.6250 0.7218(4) 0.6250 0.295(8) Uani 1 2 d S
F2 F 0.5514(7) 0.7587(5) 0.6439(5) 0.238(6) Uani 0.50 1 d P
F3 F 0.6477(4) 0.7985(3) 0.65180(18) 0.219(3) Uani 1 1 d .
O1 O 0.4104(2) 0.6250 0.6250 0.0591(11) 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'
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'
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 122.24(17) . 14
N1 Ag1 N2 119.85(17) . 30_656
N1 Ag1 N2 98.99(17) 14 30_656
N1 Ag1 N2 98.99(17) . 29_566
N1 Ag1 N2 119.85(17) 14 29_566
N2 Ag1 N2 94.8(3) 30_656 29_566
C1 N1 N1 106.6(3) . 8
C1 N1 Ag1 134.8(3) . .
N1 N1 Ag1 118.31(9) 8 .
C14 N2 Ag1 129.2(5) . 29_566
N1 C1 O1 111.9(4) . .
N1 C1 C2 129.5(4) . .
O1 C1 C2 118.6(4) . .
C3 C2 C7 120.1(5) . .
C3 C2 C1 120.5(4) . .
C7 C2 C1 119.4(4) . .
C4 C3 C2 119.4(5) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.9(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 120.5(5) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 119.0(5) . .
C5 C6 C8 121.7(5) . .
C7 C6 C8 119.3(5) . .
C2 C7 C6 120.1(5) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C6 177.3(7) . .
C8 C9 C10 177.3(7) . .
C16 C10 C11 119.2(6) . .
C16 C10 C9 119.8(6) . .
C11 C10 C9 121.0(7) . .
C12 C11 C10 120.0(7) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.0(7) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C15 119.8(6) . .
C12 C13 C14 120.0(6) . .
C15 C13 C14 120.2(7) . .
N2 C14 C13 179.0(7) . .
C16 C15 C13 119.5(7) . .
C16 C15 H15 120.2 . .
C13 C15 H15 120.2 . .
C10 C16 C15 121.5(7) . .
C10 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C18 C17 C18 101.7(18) . 2_565
C18 C17 H17 129.2 . .
C18 C17 H17 129.2 2_565 .
C18 C18 C17 128.3(11) 4_565 .
C18 C18 H18 115.9 4_565 .
C17 C18 H18 115.9 . .
C24 C19 C20 120.3(11) . .
C24 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 117.5(12) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
C20 C21 C22 121.1(12) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C21 118.1(12) . .
C23 C22 H22 121.0 . .
C21 C22 H22 121.0 . .
C24 C23 C22 118.7(11) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C19 120.9(11) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
F1 B1 F3 125.7(9) . 11
F1 B1 F3 125.7(9) . .
F3 B1 F3 108.6(18) 11 .
F1 B1 F2 81.0(9) . .
F3 B1 F2 95.7(7) 11 .
F3 B1 F2 94.8(8) . .
F1 B1 F2 81.0(9) . 11
F3 B1 F2 94.8(8) 11 11
F3 B1 F2 95.7(7) . 11
F2 B1 F2 162.0(19) . 11
C1 O1 C1 103.1(5) . 8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.287(3) .
Ag1 N1 2.287(3) 14
Ag1 N2 2.374(5) 30_656
Ag1 N2 2.374(5) 29_566
N1 C1 1.286(5) .
N1 N1 1.401(7) 8
N2 C14 1.122(7) .
N2 Ag1 2.374(5) 29_566
C1 O1 1.363(5) .
C1 C2 1.460(7) .
C2 C3 1.378(7) .
C2 C7 1.394(6) .
C3 C4 1.370(7) .
C3 H3 0.9300 .
C4 C5 1.385(7) .
C4 H4 0.9300 .
C5 C6 1.370(8) .
C5 H5 0.9300 .
C6 C7 1.394(7) .
C6 C8 1.441(7) .
C7 H7 0.9300 .
C8 C9 1.180(7) .
C9 C10 1.443(8) .
C10 C16 1.351(9) .
C10 C11 1.394(8) .
C11 C12 1.375(8) .
C11 H11 0.9300 .
C12 C13 1.373(9) .
C12 H12 0.9300 .
C13 C15 1.381(8) .
C13 C14 1.438(9) .
C15 C16 1.371(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.320(9) .
C17 C18 1.320(9) 2_565
C17 H17 0.9300 .
C18 C18 1.15(2) 4_565
C18 H18 0.9300 .
C19 C24 1.357(9) .
C19 C20 1.361(9) .
C19 H19 0.9300 .
C20 C21 1.354(9) .
C20 H20 0.9300 .
C21 C22 1.358(9) .
C21 H21 0.9300 .
C22 C23 1.356(9) .
C22 H22 0.9300 .
C23 C24 1.343(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
B1 F1 1.16(2) .
B1 F3 1.271(12) 11
B1 F3 1.271(12) .
B1 F2 1.566(14) .
B1 F2 1.566(14) 11
O1 C1 1.363(5) 8
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 Ag1 N1 C1 -179.6(5) 14 .
N2 Ag1 N1 C1 -54.5(5) 30_656 .
N2 Ag1 N1 C1 46.3(4) 29_566 .
N1 Ag1 N1 N1 8.3(3) 14 8
N2 Ag1 N1 N1 133.4(4) 30_656 8
N2 Ag1 N1 N1 -125.8(4) 29_566 8
N1 N1 C1 O1 1.1(5) 8 .
Ag1 N1 C1 O1 -171.7(3) . .
N1 N1 C1 C2 -179.5(5) 8 .
Ag1 N1 C1 C2 7.7(7) . .
N1 C1 C2 C3 29.3(7) . .
O1 C1 C2 C3 -151.3(4) . .
N1 C1 C2 C7 -148.9(5) . .
O1 C1 C2 C7 30.4(6) . .
C7 C2 C3 C4 -0.1(8) . .
C1 C2 C3 C4 -178.4(5) . .
C2 C3 C4 C5 -0.2(8) . .
C3 C4 C5 C6 0.6(9) . .
C4 C5 C6 C7 -0.8(9) . .
C4 C5 C6 C8 177.3(5) . .
C3 C2 C7 C6 -0.1(7) . .
C1 C2 C7 C6 178.2(4) . .
C5 C6 C7 C2 0.5(8) . .
C8 C6 C7 C2 -177.6(5) . .
C5 C6 C8 C9 -166(15) . .
C7 C6 C8 C9 12(16) . .
C6 C8 C9 C10 -49(26) . .
C8 C9 C10 C16 40(16) . .
C8 C9 C10 C11 -140(15) . .
C16 C10 C11 C12 -1.6(10) . .
C9 C10 C11 C12 179.1(6) . .
C10 C11 C12 C13 0.9(10) . .
C11 C12 C13 C15 0.1(10) . .
C11 C12 C13 C14 177.5(6) . .
Ag1 N2 C14 C13 48(43) 29_566 .
C12 C13 C14 N2 -107(43) . .
C15 C13 C14 N2 71(43) . .
C12 C13 C15 C16 -0.3(10) . .
C14 C13 C15 C16 -177.7(6) . .
C11 C10 C16 C15 1.4(10) . .
C9 C10 C16 C15 -179.3(6) . .
C13 C15 C16 C10 -0.5(10) . .
C18 C17 C18 C18 -9(3) 2_565 4_565
C24 C19 C20 C21 0(4) . .
C19 C20 C21 C22 13(4) . .
C20 C21 C22 C23 -22(4) . .
C21 C22 C23 C24 19(3) . .
C22 C23 C24 C19 -8(3) . .
C20 C19 C24 C23 -2(3) . .
N1 C1 O1 C1 -0.5(2) . 8
C2 C1 O1 C1 -179.9(5) . 8
