#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:28:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180300 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/14/7151473.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_7151473
loop_
_publ_author_name
'Merino, Pedro'
'Tejero, Tomas'
'Laguna, Mariano'
'Cerrada, Elena'
'Moreno, Ana'
'Lopez, Jose A.'
_publ_section_title
;
 An investigation of the Lewis acid mediated 1,3-dipolar cycloaddition
 between N-benzyl-C-(2-pyridyl)nitrone and allylic alcohol. Direct
 entry to isoxazolidinyl C-nucleosidesElectronic supplementary
 information (ESI) available: optimized geometries (PDB format). See
 http://www.rsc.org/suppdata/ob/b3/b304112c/
;
_journal_issue                   13
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2336
_journal_paper_doi               10.1039/b304112c
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         '(C52 H50 Ag2 N4 O2 P2 2+), 2(Cl O4 -)'
_chemical_formula_sum            'C52 H50 Ag2 Cl2 N4 O10 P2'
_chemical_formula_weight         1239.54
_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                100.930(10)
_cell_angle_beta                 100.53(2)
_cell_angle_gamma                111.470(10)
_cell_formula_units_Z            1
_cell_length_a                   10.978(2)
_cell_length_b                   11.643(2)
_cell_length_c                   12.334(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    253(2)?
_cell_measurement_theta_max      25.035
_cell_measurement_theta_min      9.682
_cell_volume                     1384.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9501
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        16.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'light gray'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0657
_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)+(0.0622P)²+2.2932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2665
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304112c.txt
_cod_data_source_block           piri2
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1384.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151473
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 -0.02826(7) 0.53106(7) 0.13547(6) 0.0486(3) Uani 1 1 d . . .
N1 N -0.0521(7) 0.3214(7) 0.0827(6) 0.0483(18) Uani 1 1 d . . .
C1 C -0.1776(10) 0.2345(9) 0.0638(9) 0.059(3) Uani 1 1 d . . .
H1 H -0.2480 0.2609 0.0507 0.080(9) Uiso 1 1 calc R . .
C2 C -0.2119(11) 0.1076(10) 0.0621(10) 0.076(3) Uani 1 1 d . . .
H2 H -0.3022 0.0511 0.0488 0.080(9) Uiso 1 1 calc R . .
C3 C -0.1091(13) 0.0672(10) 0.0805(10) 0.079(3) Uani 1 1 d . . .
H3 H -0.1275 -0.0174 0.0807 0.080(9) Uiso 1 1 calc R . .
C4 C 0.0202(11) 0.1546(10) 0.0985(9) 0.065(3) Uani 1 1 d . . .
H4 H 0.0912 0.1288 0.1103 0.080(9) Uiso 1 1 calc R . .
C5 C 0.0500(9) 0.2829(8) 0.0998(7) 0.045(2) Uani 1 1 d . . .
C6 C 0.1917(9) 0.3682(9) 0.1204(8) 0.050(2) Uani 1 1 d . . .
H6 H 0.2582 0.3249 0.1425 0.080(9) Uiso 1 1 d R . .
N2 N 0.2368(7) 0.4818(8) 0.1053(6) 0.0461(18) Uani 1 1 d . A .
O1 O 0.1664(6) 0.5440(5) 0.0705(5) 0.0456(14) Uani 1 1 d . . .
C7 C 0.3898(8) 0.5593(10) 0.1245(10) 0.063(3) Uani 1 1 d D . .
H7A H 0.4011 0.5872 0.0414 0.080(9) Uiso 1 1 d R A .
H7B H 0.4369 0.4934 0.1488 0.080(9) Uiso 1 1 d R . .
C8A C 0.444(2) 0.6856(15) 0.2123(17) 0.056(7) Uiso 0.58(7) 1 d PGD A 1
C9A C 0.443(2) 0.687(2) 0.3252(19) 0.108(9) Uiso 0.58(7) 1 d PG A 1
C10A C 0.497(2) 0.804(3) 0.410(2) 0.120(11) Uiso 0.58(7) 1 d PG A 1
C11A C 0.552(2) 0.919(2) 0.382(3) 0.113(11) Uiso 0.58(7) 1 d PG A 1
C12A C 0.553(2) 0.9169(15) 0.269(3) 0.108(10) Uiso 0.58(7) 1 d PG A 1
C13A C 0.499(2) 0.8004(17) 0.184(2) 0.091(8) Uiso 0.58(7) 1 d PG A 1
C8B C 0.440(2) 0.6676(19) 0.2288(16) 0.052(10) Uiso 0.42(7) 1 d PGD A 2
C9B C 0.451(2) 0.653(3) 0.3391(18) 0.071(11) Uiso 0.42(7) 1 d PG A 2
C10B C 0.511(3) 0.761(3) 0.4337(17) 0.095(13) Uiso 0.42(7) 1 d PG A 2
C11B C 0.560(3) 0.884(3) 0.418(2) 0.104(14) Uiso 0.42(7) 1 d PG A 2
C12B C 0.548(3) 0.8977(19) 0.308(3) 0.084(12) Uiso 0.42(7) 1 d PG A 2
C13B C 0.489(3) 0.790(2) 0.213(2) 0.057(9) Uiso 0.42(7) 1 d PG A 2
P P -0.0704(2) 0.6841(2) 0.25660(19) 0.0415(6) Uani 1 1 d D . .
C15A C -0.0876(15) 0.6520(13) 0.3913(8) 0.035(4) Uiso 0.54(3) 1 d PGD B 1
C16A C -0.2112(14) 0.5784(14) 0.4077(10) 0.061(6) Uiso 0.54(3) 1 d PG B 1
C17A C -0.2149(16) 0.5478(14) 0.5109(12) 0.088(8) Uiso 0.54(3) 1 d PG B 1
C18A C -0.0949(19) 0.5906(16) 0.5978(9) 0.061(6) Uiso 0.54(3) 1 d PG B 1
C19A C 0.0287(16) 0.6642(16) 0.5814(9) 0.076(7) Uiso 0.54(3) 1 d PG B 1
C20A C 0.0324(14) 0.6949(14) 0.4782(10) 0.054(6) Uiso 0.54(3) 1 d PG B 1
C15B C -0.041(2) 0.6730(18) 0.4031(8) 0.048(6) Uiso 0.46(3) 1 d PGD B 2
C16B C -0.152(2) 0.5962(18) 0.4335(13) 0.077(8) Uiso 0.46(3) 1 d PG B 2
C17B C -0.135(2) 0.574(2) 0.5408(15) 0.108(11) Uiso 0.46(3) 1 d PG B 2
C18B C -0.006(3) 0.628(2) 0.6176(11) 0.071(8) Uiso 0.46(3) 1 d PG B 2
C19B C 0.106(2) 0.705(2) 0.5872(12) 0.091(10) Uiso 0.46(3) 1 d PG B 2
C20B C 0.088(2) 0.7273(18) 0.4799(13) 0.075(8) Uiso 0.46(3) 1 d PG B 2
C21 C 0.0479(8) 0.8499(7) 0.2868(7) 0.042(2) Uani 1 1 d D B .
C22 C 0.0297(11) 0.9504(9) 0.3505(9) 0.067(3) Uani 1 1 d . . .
H22 H -0.0429 0.9337 0.3829 0.080(9) Uiso 1 1 calc R B .
C23 C 0.1197(14) 1.0767(10) 0.3661(10) 0.082(4) Uani 1 1 d . B .
H23 H 0.1047 1.1440 0.4064 0.080(9) Uiso 1 1 calc R . .
C24 C 0.2290(13) 1.1031(11) 0.3234(11) 0.083(4) Uani 1 1 d . . .
H24 H 0.2892 1.1881 0.3364 0.080(9) Uiso 1 1 calc R B .
C25 C 0.2516(10) 1.0074(11) 0.2622(10) 0.074(3) Uani 1 1 d . B .
H25 H 0.3268 1.0266 0.2330 0.080(9) Uiso 1 1 calc R . .
C26 C 0.1619(9) 0.8800(10) 0.2428(8) 0.058(3) Uani 1 1 d . . .
H26 H 0.1773 0.8142 0.2005 0.080(9) Uiso 1 1 calc R B .
C14 C -0.2359(9) 0.6856(10) 0.2001(11) 0.078(4) Uani 1 1 d . B .
H14A H -0.3060 0.6000 0.1795 0.13(3) Uiso 1 1 calc R . .
H14B H -0.2352 0.7168 0.1334 0.13(3) Uiso 1 1 calc R . .
H14C H -0.2533 0.7408 0.2577 0.13(3) Uiso 1 1 calc R . .
Cl Cl 0.5081(3) 0.2709(3) 0.1604(3) 0.0758(9) Uani 1 1 d . . .
O2 O 0.4757(10) 0.3298(10) 0.2543(9) 0.119(3) Uani 1 1 d . . .
O3 O 0.6090(9) 0.3646(7) 0.1311(8) 0.100(3) Uani 1 1 d . . .
O4 O 0.5457(11) 0.1746(11) 0.1779(15) 0.192(7) Uani 1 1 d . . .
O5 O 0.3856(9) 0.2195(10) 0.0722(11) 0.139(4) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Ag P 146.9(2) . . ?
N1 Ag O1 75.4(2) . . ?
P Ag O1 131.76(15) . . ?
N1 Ag O1 78.4(2) . 2_565 ?
P Ag O1 115.28(14) . 2_565 ?
O1 Ag O1 88.66(19) . 2_565 ?
C1 N1 C5 117.7(8) . . ?
C1 N1 Ag 114.1(6) . . ?
C5 N1 Ag 125.5(6) . . ?
N1 C1 C2 124.9(9) . . ?
C3 C2 C1 118.2(10) . . ?
C4 C3 C2 117.8(10) . . ?
C3 C4 C5 121.9(9) . . ?
N1 C5 C4 119.5(8) . . ?
N1 C5 C6 123.2(8) . . ?
C4 C5 C6 117.3(8) . . ?
N2 C6 C5 126.1(8) . . ?
C6 N2 O1 128.0(7) . . ?
C6 N2 C7 120.7(7) . . ?
O1 N2 C7 111.3(7) . . ?
N2 O1 Ag 119.7(5) . . ?
N2 O1 Ag 118.8(4) . 2_565 ?
Ag O1 Ag 91.34(19) . 2_565 ?
C8B C7 C8A 12.3(12) . . ?
C8B C7 N2 108.5(12) . . ?
C8A C7 N2 112.4(10) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A C7 118.7(14) . . ?
C13A C8A C7 121.3(14) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B C7 123.7(14) . . ?
C13B C8B C7 116.0(14) . . ?
C10B C9B C8B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C15A P C21 107.9(5) . . ?
C15A P C15B 14.6(6) . . ?
C21 P C15B 97.5(7) . . ?
C15A P C14 100.4(6) . . ?
C21 P C14 103.4(4) . . ?
C15B P C14 113.4(8) . . ?
C15A P Ag 113.9(4) . . ?
C21 P Ag 116.4(3) . . ?
C15B P Ag 111.8(6) . . ?
C14 P Ag 113.2(4) . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A P 123.3(7) . . ?
C20A C15A P 116.5(7) . . ?
C17A C16A C15A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B P 117.0(11) . . ?
C20B C15B P 122.8(11) . . ?
C17B C16B C15B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C22 C21 C26 117.9(8) . . ?
C22 C21 P 122.3(7) . . ?
C26 C21 P 119.8(6) . . ?
C21 C22 C23 120.0(9) . . ?
C24 C23 C22 120.9(10) . . ?
C25 C24 C23 120.8(10) . . ?
C24 C25 C26 119.8(10) . . ?
C25 C26 C21 120.6(9) . . ?
O4 Cl O3 111.2(5) . . ?
O4 Cl O2 113.6(8) . . ?
O3 Cl O2 109.3(5) . . ?
O4 Cl O5 109.8(8) . . ?
O3 Cl O5 109.4(7) . . ?
O2 Cl O5 103.1(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 N1 2.306(7) . ?
Ag P 2.338(2) . ?
Ag O1 2.381(5) . ?
Ag O1 2.510(6) 2_565 ?
N1 C1 1.323(11) . ?
N1 C5 1.349(10) . ?
C1 C2 1.380(14) . ?
C2 C3 1.372(15) . ?
C3 C4 1.358(14) . ?
C4 C5 1.403(12) . ?
C5 C6 1.448(12) . ?
C6 N2 1.295(11) . ?
N2 O1 1.309(8) . ?
N2 C7 1.535(11) . ?
O1 Ag 2.510(6) 2_565 ?
C7 C8B 1.471(13) . ?
C7 C8A 1.487(13) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
P C15A 1.798(7) . ?
P C21 1.808(7) . ?
P C15B 1.814(8) . ?
P C14 1.832(9) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C21 C22 1.380(11) . ?
C21 C26 1.408(11) . ?
C22 C23 1.391(14) . ?
C23 C24 1.353(15) . ?
C24 C25 1.351(15) . ?
C25 C26 1.392(13) . ?
Cl O4 1.369(8) . ?
Cl O3 1.400(7) . ?
Cl O2 1.403(9) . ?
Cl O5 1.406(10) . ?
