#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209026.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_7209026
loop_
_publ_author_name
'Argyle, Victoria J.'
'Woods, Laura M.'
'Roxburgh, Marina'
'Hanton, Lyall R.'
_publ_section_title
;
 Triflate anion and ligand influences in silver(i) coordination polymers
 of four isomeric dipyridyl ketone oximes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              120
_journal_paper_doi               10.1039/c2ce26449h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C11 H9 N3 O'
_chemical_formula_weight         199.21
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   11.4954(17)
_cell_length_b                   10.6744(17)
_cell_length_c                   15.506(3)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.63
_cell_volume                     1902.7(6)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6102
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0377
_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)+(0.0486P)²+0.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                1394
_reflns_number_total             1708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26449h.txt
_cod_data_source_block           va47_Ligand33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1902.5(6)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7209026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.38434(13) -0.27000(15) 0.24604(10) 0.0213(4) Uani 1 1 d .
H1 H 0.3891 -0.3371 0.2079 0.026 Uiso 1 1 calc R
C2 C 0.48681(13) -0.21705(14) 0.27486(10) 0.0199(4) Uani 1 1 d .
H2 H 0.5582 -0.2475 0.2561 0.024 Uiso 1 1 calc R
C3 C 0.48141(13) -0.11828(15) 0.33194(9) 0.0191(4) Uani 1 1 d .
H3 H 0.5492 -0.0820 0.3530 0.023 Uiso 1 1 calc R
C4 C 0.37252(12) -0.07330(14) 0.35774(9) 0.0164(4) Uani 1 1 d .
C5 C 0.27468(13) -0.13369(15) 0.32452(10) 0.0190(4) Uani 1 1 d .
H5 H 0.2020 -0.1047 0.3416 0.023 Uiso 1 1 calc R
C6 C 0.35876(12) 0.03249(14) 0.41822(9) 0.0165(3) Uani 1 1 d .
C7 C 0.26391(12) 0.02719(13) 0.48364(9) 0.0156(3) Uani 1 1 d .
C8 C 0.26423(13) -0.06533(14) 0.54600(10) 0.0191(4) Uani 1 1 d .
H8 H 0.3226 -0.1256 0.5465 0.023 Uiso 1 1 calc R
C9 C 0.17755(14) -0.06774(15) 0.60747(10) 0.0215(4) Uani 1 1 d .
H9 H 0.1769 -0.1289 0.6502 0.026 Uiso 1 1 calc R
C10 C 0.09178(14) 0.02264(15) 0.60417(10) 0.0211(4) Uani 1 1 d .
H10 H 0.0332 0.0207 0.6455 0.025 Uiso 1 1 calc R
C11 C 0.17409(13) 0.11419(14) 0.48564(10) 0.0195(4) Uani 1 1 d .
H11 H 0.1731 0.1768 0.4439 0.023 Uiso 1 1 calc R
N1 N 0.27825(11) -0.23032(13) 0.26978(8) 0.0221(3) Uani 1 1 d .
N2 N 0.08894(11) 0.11275(12) 0.54444(8) 0.0210(3) Uani 1 1 d .
N3 N 0.43415(11) 0.12190(12) 0.41204(8) 0.0198(3) Uani 1 1 d .
O1 O 0.41458(10) 0.21456(11) 0.47336(7) 0.0242(3) Uani 1 1 d .
H1A H 0.4761(17) 0.2745(19) 0.4624(11) 0.036 Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0238(9) 0.0206(9) 0.0194(8) -0.0022(7) 0.0023(6) 0.0020(6)
C2 0.0171(9) 0.0226(9) 0.0202(8) 0.0034(7) 0.0027(6) 0.0057(6)
C3 0.0141(8) 0.0230(9) 0.0201(8) 0.0061(7) -0.0009(6) -0.0023(6)
C4 0.0172(8) 0.0167(8) 0.0154(8) 0.0051(7) 0.0004(6) -0.0012(6)
C5 0.0144(8) 0.0233(9) 0.0194(8) -0.0002(7) 0.0024(6) 0.0009(6)
C6 0.0147(8) 0.0164(8) 0.0185(8) 0.0031(6) -0.0027(6) -0.0006(6)
C7 0.0157(8) 0.0123(7) 0.0189(8) -0.0024(6) -0.0036(6) -0.0028(6)
C8 0.0189(9) 0.0158(8) 0.0226(8) -0.0012(7) -0.0012(6) 0.0018(6)
C9 0.0241(9) 0.0196(9) 0.0208(8) 0.0026(7) 0.0009(7) -0.0014(7)
C10 0.0195(9) 0.0235(9) 0.0204(8) -0.0048(7) 0.0036(6) -0.0021(7)
C11 0.0208(9) 0.0160(8) 0.0217(8) 0.0001(7) -0.0027(7) -0.0004(6)
N1 0.0194(8) 0.0249(8) 0.0220(7) -0.0036(6) 0.0016(5) -0.0005(5)
N2 0.0202(7) 0.0181(7) 0.0246(7) -0.0028(6) -0.0003(6) 0.0027(5)
N3 0.0214(8) 0.0177(7) 0.0205(7) -0.0018(6) -0.0019(6) 0.0010(5)
O1 0.0241(7) 0.0197(6) 0.0287(6) -0.0049(5) 0.0030(5) -0.0051(5)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 123.85(15)
C3 C2 C1 118.86(14)
C2 C3 C4 119.11(14)
C5 C4 C3 117.20(14)
C5 C4 C6 120.11(13)
C3 C4 C6 122.68(13)
N1 C5 C4 124.50(14)
N3 C6 C4 116.48(13)
N3 C6 C7 124.68(14)
C4 C6 C7 118.79(12)
C8 C7 C11 117.64(14)
C8 C7 C6 120.09(13)
C11 C7 C6 122.26(13)
C9 C8 C7 119.67(14)
C8 C9 C10 118.51(15)
N2 C10 C9 123.12(14)
N2 C11 C7 123.47(14)
C5 N1 C1 116.46(13)
C10 N2 C11 117.58(13)
C6 N3 O1 111.47(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.342(2)
C1 C2 1.381(2)
C2 C3 1.378(2)
C3 C4 1.399(2)
C4 C5 1.395(2)
C4 C6 1.476(2)
C5 N1 1.336(2)
C6 N3 1.293(2)
C6 C7 1.490(2)
C7 C8 1.382(2)
C7 C11 1.389(2)
C8 C9 1.379(2)
C9 C10 1.380(2)
C10 N2 1.336(2)
C11 N2 1.338(2)
N3 O1 1.3903(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12294443
