#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505300.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_4505300
loop_
_publ_author_name
'Banfi, Stefano'
'Carlucci, Lucia'
'Caruso, Enrico'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
_publ_section_title
;
 An Unusual Three-Dimensional Coordination Network Formed by Parallel
 Polycatenation of Two-Fold Interpenetrated (6,3) Layers Based on a Novel
 Three-Connecting Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              29
_journal_paper_doi               10.1021/cg0341454
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C34 H28 Ag F3 N3 O6.5 S'
_chemical_formula_weight         779.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.077(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.739(3)
_cell_length_b                   17.023(6)
_cell_length_c                   23.119(8)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3431(2)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.1263
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28498
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_obs          0.0592
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1960
_refine_ls_wR_factor_obs         0.1417
_reflns_number_observed          2710
_reflns_number_total             6080
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg0341454si20030717_075224.cif
_cod_data_source_block           2
_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_sg_symbol_H-M      'P21/c (14)'
_cod_original_formula_sum        'C34 H28 Ag F3 N3 O6.50 S'
_cod_database_code               4505300
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        30
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ag Ag 1.35632(7) -0.62978(4) -0.05866(2) 0.0882(3) Uani 1 1 d .
O3 O 0.6920(5) 0.1302(3) 0.09555(19) 0.0724(13) Uani 1 1 d .
O4 O 0.8396(5) -0.1769(3) -0.0517(2) 0.0741(13) Uani 1 1 d .
C6 C 0.6629(7) 0.0665(3) 0.0038(2) 0.0541(15) Uani 1 1 d .
C8 C 0.7383(6) -0.0049(4) 0.0131(3) 0.0573(16) Uani 1 1 d .
O9 O 0.6038(5) 0.0742(3) -0.18599(18) 0.0770(13) Uani 1 1 d .
C11 C 0.8175(6) -0.0392(4) -0.0310(3) 0.0593(17) Uani 1 1 d .
C15 C 0.7346(9) 0.1466(4) 0.2504(3) 0.081(2) Uani 1 1 d .
H15 H 0.8138 0.1508 0.2793 0.098 Uiso 1 1 calc R
N1 N 0.4606(9) 0.1484(4) -0.4676(3) 0.111(2) Uani 1 1 d .
C18 C 0.7413(7) 0.0697(4) -0.0944(3) 0.0591(16) Uani 1 1 d .
C20 C 0.5955(8) 0.1856(4) -0.0595(3) 0.088(2) Uani 1 1 d .
H20A H 0.6723 0.2232 -0.0684 0.132 Uiso 1 1 calc R
H20B H 0.5490 0.2017 -0.0250 0.132 Uiso 1 1 calc R
H20C H 0.5185 0.1828 -0.0912 0.132 Uiso 1 1 calc R
C21 C 0.5235(9) 0.1218(4) -0.3594(3) 0.077(2) Uani 1 1 d .
C22 C 0.6687(7) 0.1060(4) -0.0499(3) 0.0614(17) Uani 1 1 d .
C23 C 0.5851(8) 0.0935(4) -0.2431(3) 0.0664(18) Uani 1 1 d .
C26 C 0.6490(8) 0.1363(4) 0.1502(3) 0.0665(18) Uani 1 1 d .
C27 C 0.9203(7) -0.2450(4) -0.0507(3) 0.0662(18) Uani 1 1 d .
C28 C 0.4975(8) 0.1346(4) 0.1652(3) 0.0722(19) Uani 1 1 d .
H28 H 0.4177 0.1307 0.1365 0.087 Uiso 1 1 calc R
C32 C 1.0672(9) -0.3892(4) -0.0539(4) 0.080(2) Uani 1 1 d .
C33 C 0.9104(8) -0.1127(4) -0.0194(4) 0.081(2) Uani 1 1 d .
H33A H 1.0139 -0.1048 -0.0308 0.098 Uiso 1 1 calc R
H33B H 0.9160 -0.1246 0.0217 0.098 Uiso 1 1 calc R
C35 C 0.7668(8) 0.1432(4) 0.1940(3) 0.074(2) Uani 1 1 d .
H35 H 0.8682 0.1456 0.1844 0.089 Uiso 1 1 calc R
C36 C 0.5771(8) 0.1013(4) 0.0512(3) 0.0725(19) Uani 1 1 d .
H36A H 0.5126 0.1442 0.0363 0.087 Uiso 1 1 calc R
H36B H 0.5125 0.0619 0.0675 0.087 Uiso 1 1 calc R
C37 C 0.6786(9) 0.1419(4) -0.2722(3) 0.077(2) Uani 1 1 d .
H37 H 0.7635 0.1652 -0.2527 0.093 Uiso 1 1 calc R
C38 C 0.8165(7) -0.0025(4) -0.0854(3) 0.0603(16) Uani 1 1 d .
C39 C 0.4266(9) 0.0724(4) -0.3298(3) 0.081(2) Uani 1 1 d .
H39 H 0.3417 0.0492 -0.3495 0.098 Uiso 1 1 calc R
C40 C 0.8915(9) -0.2957(4) -0.0969(3) 0.088(2) Uani 1 1 d .
H40 H 0.8223 -0.2811 -0.1275 0.106 Uiso 1 1 calc R
C41 C 1.0987(9) -0.3386(5) -0.0081(3) 0.090(2) Uani 1 1 d .
H41 H 1.1702 -0.3526 0.0218 0.108 Uiso 1 1 calc R
C42 C 0.5853(9) 0.1437(4) 0.2651(3) 0.0712(19) Uani 1 1 d .
C43 C 0.7378(8) 0.1064(4) -0.1536(3) 0.079(2) Uani 1 1 d .
H43A H 0.7298 0.1631 -0.1508 0.095 Uiso 1 1 calc R
H43B H 0.8303 0.0935 -0.1724 0.095 Uiso 1 1 calc R
C44 C 0.9636(9) -0.3670(5) -0.0984(4) 0.095(3) Uani 1 1 d .
H44 H 0.9424 -0.4006 -0.1297 0.114 Uiso 1 1 calc R
C45 C 0.6463(10) 0.1559(4) -0.3309(3) 0.082(2) Uani 1 1 d .
H45 H 0.7095 0.1889 -0.3507 0.098 Uiso 1 1 calc R
C46 C 0.4894(9) 0.1356(5) -0.4205(3) 0.086(2) Uani 1 1 d .
C49 C 1.0249(9) -0.2676(4) -0.0064(3) 0.087(2) Uani 1 1 d .
H49 H 1.0459 -0.2343 0.0250 0.104 Uiso 1 1 calc R
C50 C 0.7327(8) -0.0477(4) 0.0710(3) 0.078(2) Uani 1 1 d .
H50A H 0.7044 -0.1015 0.0641 0.117 Uiso 1 1 calc R
H50B H 0.6584 -0.0229 0.0936 0.117 Uiso 1 1 calc R
H50C H 0.8319 -0.0455 0.0917 0.117 Uiso 1 1 calc R
N2 N 0.5263(9) 0.1361(4) 0.3730(3) 0.104(2) Uani 1 1 d .
C52 C 0.4580(8) 0.0587(4) -0.2720(3) 0.075(2) Uani 1 1 d .
H52 H 0.3945 0.0260 -0.2521 0.091 Uiso 1 1 calc R
C55 C 0.8950(8) -0.0419(5) -0.1342(3) 0.098(3) Uani 1 1 d .
H55A H 0.9608 -0.0830 -0.1186 0.147 Uiso 1 1 calc R
H55B H 0.9548 -0.0038 -0.1533 0.147 Uiso 1 1 calc R
H55C H 0.8189 -0.0638 -0.1616 0.147 Uiso 1 1 calc R
N3 N 1.2104(9) -0.5219(5) -0.0567(3) 0.117(2) Uani 1 1 d .
C57 C 1.1459(10) -0.4628(5) -0.0563(4) 0.099(3) Uani 1 1 d .
C65 C 0.5518(9) 0.1412(4) 0.3258(4) 0.086(2) Uani 1 1 d .
C69 C 0.4662(8) 0.1387(4) 0.2226(3) 0.077(2) Uani 1 1 d .
H69 H 0.3652 0.1382 0.2328 0.092 Uiso 1 1 calc R
S S 0.8919(2) -0.27484(13) 0.15180(9) 0.0867(6) Uani 1 1 d .
O11 O 0.7865(6) -0.2590(3) 0.1016(2) 0.0982(17) Uani 1 1 d .
F13 F 0.8563(8) -0.1326(3) 0.1897(2) 0.134(2) Uani 1 1 d .
O12 O 1.0463(6) -0.2560(4) 0.1450(3) 0.121(2) Uani 1 1 d .
F12 F 0.6928(8) -0.2136(4) 0.2146(3) 0.155(2) Uani 1 1 d .
F11 F 0.9201(8) -0.2149(4) 0.2543(2) 0.164(2) Uani 1 1 d .
O13 O 0.8659(8) -0.3495(3) 0.1788(3) 0.128(2) Uani 1 1 d .
C100 C 0.8373(12) -0.2068(6) 0.2041(4) 0.098(3) Uani 1 1 d .
O1W O -0.007(2) 0.5016(13) 0.2034(9) 0.222(8) Uiso 0.50 1 d P
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'
S S 0.1246 0.1234 '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'
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
N3 Ag N2 117.4(3) . 4_655
N3 Ag N1 106.8(3) . 4_656
N2 Ag N1 114.0(3) 4_655 4_656
N3 Ag O11 111.7(2) . 3_745
N2 Ag O11 91.2(2) 4_655 3_745
N1 Ag O11 115.6(2) 4_656 3_745
C26 O3 C36 117.3(5) . .
C27 O4 C33 115.9(5) . .
C8 C6 C22 120.3(6) . .
C8 C6 C36 119.3(6) . .
C22 C6 C36 120.4(6) . .
C6 C8 C11 120.2(6) . .
C6 C8 C50 120.5(6) . .
C11 C8 C50 119.3(6) . .
C23 O9 C43 116.6(5) . .
C8 C11 C38 119.8(6) . .
C8 C11 C33 120.3(6) . .
C38 C11 C33 119.9(6) . .
C35 C15 C42 120.2(7) . .
C46 N1 Ag 157.9(7) . 4_455
C22 C18 C38 121.0(6) . .
C22 C18 C43 120.5(6) . .
C38 C18 C43 118.5(6) . .
C45 C21 C39 120.3(6) . .
C45 C21 C46 120.7(8) . .
C39 C21 C46 119.0(7) . .
C18 C22 C6 118.9(6) . .
C18 C22 C20 120.1(6) . .
C6 C22 C20 121.0(6) . .
O9 C23 C37 126.0(6) . .
O9 C23 C52 113.7(6) . .
C37 C23 C52 120.3(6) . .
O3 C26 C28 124.4(6) . .
O3 C26 C35 116.5(6) . .
C28 C26 C35 119.1(6) . .
O4 C27 C49 124.7(6) . .
O4 C27 C40 117.0(6) . .
C49 C27 C40 118.2(7) . .
C69 C28 C26 119.7(6) . .
C44 C32 C41 119.3(7) . .
C44 C32 C57 120.3(7) . .
C41 C32 C57 120.4(8) . .
O4 C33 C11 109.4(5) . .
C15 C35 C26 120.5(7) . .
O3 C36 C6 106.9(5) . .
C23 C37 C45 119.8(7) . .
C18 C38 C11 119.6(6) . .
C18 C38 C55 120.7(6) . .
C11 C38 C55 119.7(6) . .
C52 C39 C21 119.6(7) . .
C44 C40 C27 121.0(7) . .
C49 C41 C32 120.3(7) . .
C15 C42 C69 120.5(7) . .
C15 C42 C65 120.0(7) . .
C69 C42 C65 119.4(7) . .
O9 C43 C18 106.0(5) . .
C40 C44 C32 120.3(7) . .
C21 C45 C37 120.2(7) . .
N1 C46 C21 177.8(9) . .
C41 C49 C27 121.0(7) . .
C65 N2 Ag 150.0(8) . 4_456
C39 C52 C23 119.8(7) . .
C57 N3 Ag 174.4(8) . .
N3 C57 C32 178.3(10) . .
N2 C65 C42 177.2(9) . .
C28 C69 C42 119.9(7) . .
O12 S O13 115.5(4) . .
O12 S O11 115.3(4) . .
O13 S O11 113.5(4) . .
O12 S C100 103.6(4) . .
O13 S C100 102.9(4) . .
O11 S C100 103.8(4) . .
S O11 Ag 117.2(3) . 3_745
F12 C100 F13 105.7(8) . .
F12 C100 F11 107.6(8) . .
F13 C100 F11 104.3(8) . .
F12 C100 S 112.4(7) . .
F13 C100 S 114.3(7) . .
F11 C100 S 112.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N3 2.238(8) .
Ag N2 2.246(8) 4_655
Ag N1 2.256(8) 4_656
Ag O11 2.440(5) 3_745
O3 C26 1.347(8) .
O3 C36 1.469(7) .
O4 C27 1.356(7) .
O4 C33 1.439(7) .
C6 C8 1.393(8) .
C6 C22 1.415(8) .
C6 C36 1.493(8) .
C8 C11 1.400(8) .
C8 C50 1.528(8) .
O9 C23 1.360(7) .
O9 C43 1.452(7) .
C11 C38 1.404(9) .
C11 C33 1.505(9) .
C15 C35 1.355(9) .
C15 C42 1.372(10) .
N1 C46 1.123(9) .
N1 Ag 2.256(8) 4_455
C18 C22 1.391(9) .
C18 C38 1.402(9) .
C18 C43 1.503(9) .
C20 C22 1.508(9) .
C21 C45 1.350(10) .
C21 C39 1.405(10) .
C21 C46 1.441(10) .
C23 C37 1.370(9) .
C23 C52 1.388(9) .
C26 C28 1.393(9) .
C26 C35 1.397(9) .
C27 C49 1.377(9) .
C27 C40 1.384(9) .
C28 C69 1.376(10) .
C32 C44 1.375(11) .
C32 C41 1.377(10) .
C32 C57 1.433(11) .
C37 C45 1.386(9) .
C38 C55 1.517(9) .
C39 C52 1.365(9) .
C40 C44 1.369(9) .
C41 C49 1.371(10) .
C42 C69 1.382(10) .
C42 C65 1.453(11) .
N2 C65 1.134(9) .
N2 Ag 2.246(8) 4_456
N3 C57 1.154(9) .
S O12 1.407(6) .
S O13 1.442(6) .
S O11 1.454(5) .
S C100 1.763(10) .
O11 Ag 2.440(5) 3_745
F13 C100 1.321(9) .
F12 C100 1.308(10) .
F11 C100 1.331(9) .
