#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:17:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209027.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_7209027
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 H13 N3 O3'
_chemical_formula_weight         235.24
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.106(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9556(14)
_cell_length_b                   10.0763(11)
_cell_length_c                   8.6383(8)
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      38.55
_cell_measurement_theta_min      2.51
_cell_volume                     1192.0(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12219
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0347
_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)+(0.0413P)²+0.4595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2127
_reflns_number_total             2348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26449h.txt
_cod_data_source_block           vaa1_Ligand33.2H2O
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1192.0(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7209027
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67767(9) 0.17760(12) 0.39205(14) 0.0247(3) Uani 1 1 d . A .
C2 C 0.68443(9) 0.06668(14) 0.29919(15) 0.0297(3) Uani 1 1 d . . .
H2 H 0.7446 0.0407 0.2782 0.036 Uiso 1 1 calc R . .
C3 C 0.60104(10) -0.00493(15) 0.23816(16) 0.0347(3) Uani 1 1 d . . .
H3 H 0.6041 -0.0786 0.1744 0.042 Uiso 1 1 calc R . .
C4 C 0.51308(10) 0.03544(15) 0.27409(16) 0.0342(3) Uani 1 1 d . . .
H4 H 0.4571 -0.0127 0.2330 0.041 Uiso 1 1 calc R . .
C5 C 0.58563(9) 0.20932(13) 0.42226(16) 0.0305(3) Uani 1 1 d . . .
H5 H 0.5804 0.2825 0.4857 0.037 Uiso 1 1 calc R . .
C6 C 0.76435(9) 0.25897(12) 0.45895(14) 0.0261(3) Uani 1 1 d . . .
C7 C 0.85473(9) 0.19033(12) 0.53841(14) 0.0235(3) Uani 1 1 d . A .
C11 C 0.94800(9) 0.23839(13) 0.53205(15) 0.0282(3) Uani 1 1 d . . .
H11 H 0.9528 0.3150 0.4740 0.034 Uiso 1 1 calc R A .
N2 N 1.03043(8) 0.18033(11) 0.60475(13) 0.0313(3) Uani 1 1 d . A .
C10 C 1.02268(9) 0.06978(14) 0.68778(15) 0.0305(3) Uani 1 1 d . . .
H10 H 1.0796 0.0295 0.7409 0.037 Uiso 1 1 calc R A .
C8 C 0.84896(9) 0.07342(12) 0.62239(13) 0.0244(3) Uani 1 1 d . . .
H8 H 0.7886 0.0365 0.6274 0.029 Uiso 1 1 calc R A .
N1 N 0.50487(8) 0.14067(12) 0.36535(14) 0.0336(3) Uani 1 1 d . . .
C9 C 0.93407(9) 0.01294(14) 0.69808(14) 0.0295(3) Uani 1 1 d . A .
H9 H 0.9317 -0.0649 0.7551 0.035 Uiso 1 1 calc R . .
N3 N 0.74264(17) 0.3836(2) 0.4341(2) 0.0205(6) Uani 0.702(4) 1 d P A 1
O1 O 0.82228(11) 0.4601(2) 0.50681(14) 0.0225(4) Uani 0.702(4) 1 d P A 1
H1 H 0.8094 0.5390 0.4921 0.034 Uiso 0.702(4) 1 calc PR A 1
O1' O 0.7101(2) 0.4616(4) 0.4122(3) 0.0246(10) Uani 0.298(4) 1 d P A 2
H1' H 0.7218 0.5409 0.4254 0.037 Uiso 0.298(4) 1 calc PR A 2
N3' N 0.7899(4) 0.3883(5) 0.4870(5) 0.0198(12) Uani 0.298(4) 1 d P A 2
O12 O 0.78738(7) 0.70960(9) 0.41381(11) 0.0276(2) Uani 1 1 d D . .
H12A H 0.7558(10) 0.7526(15) 0.4726(17) 0.033 Uiso 1 1 d D . .
H12B H 0.8417(10) 0.7452(15) 0.4161(18) 0.033 Uiso 1 1 d D . .
O11 O 0.31006(7) 0.17267(10) 0.39162(11) 0.0322(2) Uani 1 1 d D . .
H11A H 0.3707(10) 0.1668(16) 0.3947(19) 0.039 Uiso 1 1 d D . .
H11B H 0.2837(12) 0.1888(16) 0.2952(17) 0.039 Uiso 1 1 d 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C5 117.34(12)
C2 C1 C6 121.91(11)
C5 C1 C6 120.75(12)
C3 C2 C1 119.57(11)
C3 C2 H2 120.2
C1 C2 H2 120.2
C4 C3 C2 118.58(13)
C4 C3 H3 120.7
C2 C3 H3 120.7
N1 C4 C3 123.02(13)
N1 C4 H4 118.5
C3 C4 H4 118.5
N1 C5 C1 123.73(13)
N1 C5 H5 118.1
C1 C5 H5 118.1
N3 C6 N3' 31.65(17)
N3 C6 C1 108.85(14)
N3' C6 C1 139.9(3)
N3 C6 C7 132.54(15)
N3' C6 C7 101.2(3)
C1 C6 C7 118.61(10)
C8 C7 C11 117.40(11)
C8 C7 C6 120.32(10)
C11 C7 C6 122.28(11)
N2 C11 C7 123.62(12)
N2 C11 H11 118.2
C7 C11 H11 118.2
C11 N2 C10 117.70(11)
N2 C10 C9 123.00(12)
N2 C10 H10 118.5
C9 C10 H10 118.5
C9 C8 C7 119.22(11)
C9 C8 H8 120.4
C7 C8 H8 120.4
C5 N1 C4 117.75(11)
C10 C9 C8 119.03(12)
C10 C9 H9 120.5
C8 C9 H9 120.5
C6 N3 O1 108.6(2)
N3 O1 H1 109.5
N3' O1' H1' 109.5
C6 N3' O1' 105.5(5)
H12A O12 H12B 109.8(15)
H11A O11 H11B 106.5(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.3894(18)
C1 C5 1.3964(17)
C1 C6 1.4833(18)
C2 C3 1.3845(19)
C2 H2 0.9300
C3 C4 1.3841(19)
C3 H3 0.9300
C4 N1 1.3393(19)
C4 H4 0.9300
C5 N1 1.3331(18)
C5 H5 0.9300
C6 N3 1.300(3)
C6 N3' 1.360(6)
C6 C7 1.4857(17)
C7 C8 1.3939(17)
C7 C11 1.3999(17)
C11 N2 1.3348(17)
C11 H11 0.9300
N2 C10 1.3405(18)
C10 C9 1.3812(19)
C10 H10 0.9300
C8 C9 1.3823(18)
C8 H8 0.9300
C9 H9 0.9300
N3 O1 1.398(2)
O1 H1 0.8200
O1' N3' 1.388(5)
O1' H1' 0.8200
O12 H12A 0.852(13)
O12 H12B 0.836(13)
O11 H11A 0.843(14)
O11 H11B 0.858(14)
