#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/63/7106331.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_7106331
loop_
_publ_author_name
'Dario Braga'
'Simone d'Agostino'
'Eros D'Amen'
'Fabrizia Grepioni'
_publ_section_title
;
 Polymorphs from supramolecular gels: four crystal forms of the same
 silver(I) supergelator crystallized directly from its gels
;
_journal_name_full               Chem.Commun.
_journal_page_first              5154
_journal_paper_doi               10.1039/c1cc10305a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C16 H13 Ag0.5 N3.5 O2.5'
_chemical_formula_weight         348.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.141(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8418(12)
_cell_length_b                   8.3439(7)
_cell_length_c                   25.2079(19)
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8421
_cell_measurement_theta_min      2.8444
_cell_volume                     2882.0(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
1 omega 61.00 88.00 1.0000 9.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 179.0000 -90.0000 27

2 omega -45.00 91.00 1.0000 9.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 0.0000 -30.0000 136

3 omega -95.00 -58.00 1.0000 9.0000
omega____ theta____ kappa____ phi______ frames
- -18.5330 179.0000 0.0000 37

4 omega -93.00 -60.00 1.0000 9.0000
omega____ theta____ kappa____ phi______ frames
- -18.5330 179.0000 -180.0000 33

;
_diffrn_measurement_device       '92mm CCD camera (sapphire) on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0415
_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)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                1921
_reflns_number_total             3262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10305a.txt
_cod_data_source_block           crist_gel
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C16 H13 Ag0.50 N3.50 O2.50'
_cod_database_code               7106331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.0000 0.5000 0.06589(17) Uani 1 2 d S . .
N1 N -0.00783(18) 0.1976(3) 0.55301(11) 0.0494(6) Uani 1 1 d . . .
N2 N 0.10471(19) 0.7239(3) 0.61625(12) 0.0495(7) Uani 1 1 d . . .
H2N H 0.0851(17) 0.705(3) 0.6446(11) 0.029(8) Uiso 1 1 d . . .
N3 N 0.1408(2) 0.9634(3) 0.65668(12) 0.0529(7) Uani 1 1 d . . .
H3N H 0.1105(18) 0.929(3) 0.6773(11) 0.028(8) Uiso 1 1 d . . .
N4 N 0.0000 0.2261(5) 0.2500 0.0619(11) Uani 1 2 d S . .
O1 O 0.17290(15) 0.9216(3) 0.57195(9) 0.0550(6) Uani 1 1 d . . .
O2 O -0.0446(2) 0.2997(4) 0.27968(12) 0.1159(12) Uani 1 1 d . . .
O3 O 0.0000 0.0829(5) 0.2500 0.1254(19) Uani 1 2 d S . .
C1 C 0.2528(4) 1.4190(5) 0.69330(19) 0.0915(15) Uani 1 1 d . . .
H1 H 0.2783 1.5201 0.7022 0.110 Uiso 1 1 calc R . .
C2 C 0.1799(3) 1.3593(5) 0.71772(16) 0.0831(12) Uani 1 1 d . . .
H2 H 0.1551 1.4200 0.7436 0.100 Uiso 1 1 calc R . .
C3 C 0.2885(3) 1.3288(5) 0.65530(19) 0.0828(12) Uani 1 1 d . . .
H3 H 0.3387 1.3699 0.6384 0.099 Uiso 1 1 calc R . .
C4 C 0.1419(3) 1.2095(4) 0.70477(14) 0.0645(10) Uani 1 1 d . . .
H4 H 0.0917 1.1696 0.7220 0.077 Uiso 1 1 calc R . .
C5 C 0.2524(2) 1.1791(4) 0.64134(14) 0.0606(9) Uani 1 1 d . . .
H5 H 0.2779 1.1194 0.6154 0.073 Uiso 1 1 calc R . .
C6 C 0.1780(2) 1.1186(3) 0.66633(12) 0.0500(8) Uani 1 1 d . . .
C7 C 0.1419(2) 0.8739(3) 0.61195(13) 0.0416(7) Uani 1 1 d . . .
C8 C 0.10836(19) 0.5963(3) 0.58016(11) 0.0387(7) Uani 1 1 d . . .
C9 C 0.1695(2) 0.5943(4) 0.54247(12) 0.0455(7) Uani 1 1 d . . .
H9 H 0.2090 0.6826 0.5387 0.055 Uiso 1 1 calc R . .
C10 C 0.1738(2) 0.4606(4) 0.50934(13) 0.0492(8) Uani 1 1 d . . .
H10 H 0.2171 0.4611 0.4843 0.059 Uiso 1 1 calc R . .
C11 C 0.1166(2) 0.3311(4) 0.51286(12) 0.0499(8) Uani 1 1 d . . .
H11 H 0.1207 0.2435 0.4905 0.060 Uiso 1 1 calc R . .
C12 C 0.05131(19) 0.3291(3) 0.55033(12) 0.0409(7) Uani 1 1 d . . .
C13 C 0.0462(2) 0.4622(3) 0.58467(11) 0.0387(7) Uani 1 1 d . . .
C14 C -0.0224(2) 0.4550(4) 0.62105(13) 0.0490(8) Uani 1 1 d . . .
H14 H -0.0281 0.5400 0.6442 0.059 Uiso 1 1 calc R . .
C15 C -0.0800(2) 0.3232(4) 0.62214(14) 0.0577(9) Uani 1 1 d . . .
H15 H -0.1257 0.3176 0.6458 0.069 Uiso 1 1 calc R . .
C16 C -0.0697(2) 0.1979(4) 0.58760(15) 0.0587(9) Uani 1 1 d . . .
H16 H -0.1092 0.1084 0.5890 0.070 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 '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'
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 180.00(11) 5_556 . ?
C16 N1 C12 118.8(3) . . ?
C16 N1 Ag1 121.0(2) . . ?
C12 N1 Ag1 120.1(2) . . ?
C7 N2 C8 126.5(3) . . ?
C7 N3 C6 127.4(3) . . ?
O3 N4 O2 120.7(2) . 2 ?
O3 N4 O2 120.7(2) . . ?
O2 N4 O2 118.6(5) 2 . ?
C2 C1 C3 119.0(4) . . ?
C1 C2 C4 120.8(4) . . ?
C5 C3 C1 121.8(4) . . ?
C2 C4 C6 120.0(4) . . ?
C3 C5 C6 119.0(4) . . ?
C5 C6 C4 119.3(3) . . ?
C5 C6 N3 122.6(3) . . ?
C4 C6 N3 118.0(3) . . ?
O1 C7 N3 123.7(3) . . ?
O1 C7 N2 123.2(3) . . ?
N3 C7 N2 113.1(3) . . ?
C9 C8 N2 123.0(3) . . ?
C9 C8 C13 119.2(3) . . ?
N2 C8 C13 117.7(2) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C9 121.6(3) . . ?
C10 C11 C12 119.7(3) . . ?
N1 C12 C11 119.3(3) . . ?
N1 C12 C13 120.9(3) . . ?
C11 C12 C13 119.8(3) . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C8 118.9(3) . . ?
C14 C13 C8 123.7(3) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 C16 119.0(3) . . ?
N1 C16 C15 124.0(3) . . ?
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 2.135(3) 5_556 ?
Ag1 N1 2.135(3) . ?
N1 C16 1.306(4) . ?
N1 C12 1.376(4) . ?
N2 C7 1.363(4) . ?
N2 C8 1.406(4) . ?
N3 C7 1.354(4) . ?
N3 C6 1.402(4) . ?
N4 O3 1.194(5) . ?
N4 O2 1.204(3) 2 ?
N4 O2 1.204(3) . ?
O1 C7 1.218(3) . ?
C1 C2 1.349(6) . ?
C1 C3 1.365(6) . ?
C2 C4 1.377(5) . ?
C3 C5 1.373(5) . ?
C4 C6 1.379(4) . ?
C5 C6 1.377(4) . ?
C8 C9 1.359(4) . ?
C8 C13 1.426(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.350(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.416(4) . ?
C13 C14 1.411(4) . ?
C14 C15 1.361(4) . ?
C15 C16 1.380(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181855
