#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201464.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_7201464
loop_
_publ_author_name
'Braga, Dario'
'Grepioni, Fabrizia'
'André, Vânia'
'Duarte, M. Teresa'
_publ_section_title
;
 Drug-containing coordination and hydrogen bonding networks obtained
 mechanochemically
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2618
_journal_paper_doi               10.1039/b913433f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C14 H12 Ag N3 O9'
_chemical_formula_weight         474.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_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            4
_cell_length_a                   28.665(3)
_cell_length_b                   5.402(7)
_cell_length_c                   10.882(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1685(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.889
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.2689
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.2363
_refine_ls_R_factor_gt           0.0697
_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)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                659
_reflns_number_total             1835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913433f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pmcn
_cod_database_code               7201464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.2500 0.32495(15) 0.26470(11) 0.0481(4) Uani 1 2 d S . .
O1 O 0.13469(13) -0.2171(8) -0.0813(5) 0.0404(16) Uani 1 1 d . . .
H1 H 0.1124 -0.3074 -0.0964 0.061 Uiso 1 1 calc R . .
O2 O 0.05162(16) -0.4054(9) -0.0454(5) 0.0438(18) Uani 1 1 d . . .
O3 O 0.00694(16) -0.2419(9) 0.1037(6) 0.0572(18) Uani 1 1 d . . .
H2 H -0.0087 -0.3675 0.0939 0.086 Uiso 1 1 calc R . .
N1 N 0.18111(16) 0.4712(9) 0.1657(6) 0.033(2) Uani 1 1 d . . .
C1 C 0.08095(14) -0.0682(8) 0.0738(5) 0.027(2) Uani 1 1 d G . .
C2 C 0.12300(16) -0.0564(8) 0.0104(4) 0.023(2) Uani 1 1 d G . .
C3 C 0.15591(12) 0.1220(9) 0.0413(5) 0.031(2) Uani 1 1 d G . .
H3 H 0.1840 0.1299 -0.0011 0.037 Uiso 1 1 calc R . .
C4 C 0.14677(13) 0.2887(8) 0.1356(5) 0.030(2) Uani 1 1 d G . .
C5 C 0.10473(16) 0.2770(9) 0.1990(4) 0.044(3) Uani 1 1 d G . .
H5 H 0.0986 0.3885 0.2620 0.052 Uiso 1 1 calc R . .
C6 C 0.07182(12) 0.0985(9) 0.1680(5) 0.042(3) Uani 1 1 d G . .
H6 H 0.0437 0.0907 0.2104 0.051 Uiso 1 1 calc R . .
C7 C 0.0458(2) -0.2569(15) 0.0363(8) 0.034(2) Uani 1 1 d . . .
N2 N 0.2500 -0.153(2) 0.3864(14) 0.044(4) Uani 1 2 d S . .
O4 O 0.2500 -0.3456(14) 0.4411(8) 0.050(3) Uani 1 2 d S . .
O5 O 0.2500 0.0519(14) 0.4458(9) 0.053(3) Uani 1 2 d S . .
O6 O 0.2500 -0.1363(16) 0.2750(11) 0.063(3) 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'
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 Ag1 N1 111.8(3) . 7_655 ?
N1 Ag1 O5 124.09(14) . . ?
N1 Ag1 O5 124.09(13) 7_655 . ?
N1 Ag1 O6 110.57(19) . . ?
N1 Ag1 O6 110.57(19) 7_655 . ?
O5 Ag1 O6 50.6(3) . . ?
C2 O1 H1 109.5 . . ?
C7 O3 H2 109.5 . . ?
C4 N1 Ag1 116.4(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 118.8(5) . . ?
C6 C1 C7 121.2(5) . . ?
O1 C2 C3 116.8(4) . . ?
O1 C2 C1 123.1(4) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N1 121.0(4) . . ?
C3 C4 N1 119.0(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O3 124.0(7) . . ?
O2 C7 C1 124.2(7) . . ?
O3 C7 C1 111.8(7) . . ?
O4 N2 O6 124.1(16) . . ?
O4 N2 O5 119.9(14) . . ?
O6 N2 O5 116.0(14) . . ?
N2 O5 Ag1 96.6(9) . . ?
N2 O6 Ag1 96.9(10) . . ?
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
Ag1 N1 2.384(5) . ?
Ag1 N1 2.384(5) 7_655 ?
Ag1 O5 2.462(9) . ?
Ag1 O6 2.494(10) . ?
O1 C2 1.365(6) . ?
O1 H1 0.8200 . ?
O2 C7 1.209(8) . ?
O3 C7 1.337(8) . ?
O3 H2 0.8200 . ?
N1 C4 1.431(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.490(8) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N2 O4 1.198(12) . ?
N2 O6 1.215(13) . ?
N2 O5 1.282(14) . ?
