#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/61/4506170.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_4506170
loop_
_publ_author_name
'Marcano, Daniela'
'Gerasimchuk, Nikolay'
'Nemykin, Victor'
'Silchenko, Svitlana'
_publ_section_title
;
 Synthesis, Characterization, and Studies of Coordination-Polymeres With
 Isomeric Pyridylcyanoximes: Route to Metal Ribbons With Very Short
 Tl···Tl Separations
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2877
_journal_paper_doi               10.1021/cg3000763
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C7 H5 N3 O'
_chemical_formula_sum            'C7 H5 N3 O'
_chemical_formula_weight         147.14
_chemical_name_common            H(3PCO)
_chemical_name_systematic
; 
 3-Pyridyl-cyanoxime 
;
_chemical_temperature_decomposition 408.15
_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                 97.510(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7810(7)
_cell_length_b                   17.0260(15)
_cell_length_c                   10.941(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     698.3(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega, full-sphere 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  0.2307
_diffrn_reflns_av_sigmaI/netI    0.2154
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.2488
_refine_ls_R_factor_gt           0.0777
_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)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                414
_reflns_number_total             1311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000763_si_002.cif
_cod_data_source_block           ger410
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'decomposes at 135 C'. The value 'decomposes at 135 C' was changed
to '408.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506170
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
C1 C 0.2024(12) 0.2918(3) 0.7233(4) 0.0440(13) Uani 1 1 d .
C2 C 0.3411(14) 0.3496(3) 0.8113(5) 0.0557(15) Uani 1 1 d .
C3 C 0.2787(12) 0.2090(3) 0.7482(4) 0.0473(13) Uani 1 1 d .
C4 C 0.4699(13) 0.1871(3) 0.8580(5) 0.0517(14) Uani 1 1 d .
H4 H 0.5421 0.2265 0.9147 0.062 Uiso 1 1 calc R
C5 C 0.4489(14) 0.0580(3) 0.8079(5) 0.0591(16) Uani 1 1 d .
H5 H 0.5044 0.0058 0.8274 0.071 Uiso 1 1 calc R
C6 C 0.2531(14) 0.0742(3) 0.6947(6) 0.0652(17) Uani 1 1 d .
H6 H 0.1816 0.0339 0.6396 0.078 Uiso 1 1 calc R
C7 C 0.1666(13) 0.1504(3) 0.6651(5) 0.0604(16) Uani 1 1 d .
H7 H 0.0337 0.1625 0.5899 0.073 Uiso 1 1 calc R
N1 N 0.0076(11) 0.3114(3) 0.6206(4) 0.0566(12) Uani 1 1 d .
N2 N 0.4618(16) 0.3936(3) 0.8853(5) 0.0866(17) Uani 1 1 d .
N3 N 0.5607(11) 0.1126(3) 0.8895(4) 0.0585(13) Uani 1 1 d .
O1 O -0.0377(11) 0.3914(2) 0.6079(3) 0.0700(12) Uani 1 1 d .
H1 H -0.1766 0.4008 0.5456 0.105 Uiso 1 1 calc R
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 0.038(3) 0.059(4) 0.037(3) 0.005(3) 0.011(2) 0.000(3)
C2 0.074(4) 0.047(3) 0.043(3) -0.003(3) -0.004(3) -0.002(3)
C3 0.050(4) 0.049(3) 0.043(3) 0.006(3) 0.007(3) -0.003(3)
C4 0.051(3) 0.053(3) 0.052(3) -0.010(3) 0.009(3) -0.008(3)
C5 0.073(4) 0.051(3) 0.053(4) -0.011(3) 0.008(3) -0.002(3)
C6 0.073(4) 0.055(4) 0.068(4) -0.008(3) 0.010(3) 0.000(3)
C7 0.068(4) 0.068(4) 0.045(3) -0.005(3) 0.003(3) 0.004(3)
N1 0.072(3) 0.047(3) 0.052(3) 0.003(2) 0.009(2) 0.003(3)
N2 0.140(5) 0.064(3) 0.055(3) 0.001(3) 0.008(3) -0.016(3)
N3 0.075(3) 0.047(3) 0.054(3) 0.000(3) 0.010(2) -0.002(3)
O1 0.090(3) 0.064(3) 0.054(2) 0.004(2) 0.001(2) 0.012(2)
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 121.4(4)
N1 C1 C3 119.0(5)
C2 C1 C3 119.6(4)
N2 C2 C1 176.9(5)
C4 C3 C7 117.5(5)
C4 C3 C1 119.7(5)
C7 C3 C1 122.8(5)
N3 C4 C3 124.7(5)
N3 C4 H4 117.7
C3 C4 H4 117.7
N3 C5 C6 123.4(5)
N3 C5 H5 118.3
C6 C5 H5 118.3
C7 C6 C5 119.0(5)
C7 C6 H6 120.5
C5 C6 H6 120.5
C6 C7 C3 119.2(5)
C6 C7 H7 120.4
C3 C7 H7 120.4
C1 N1 O1 112.9(4)
C5 N3 C4 116.2(4)
N1 O1 H1 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.304(6)
C1 C2 1.427(7)
C1 C3 1.457(6)
C2 N2 1.153(6)
C3 C4 1.370(6)
C3 C7 1.379(6)
C4 N3 1.347(6)
C4 H4 0.9300
C5 N3 1.321(6)
C5 C6 1.385(7)
C5 H5 0.9300
C6 C7 1.365(7)
C6 H6 0.9300
C7 H7 0.9300
N1 O1 1.378(5)
O1 H1 0.8200
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N3 0.82 1.87 2.659(5) 160.0 4_465
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C3 C4 -177.2(5)
C2 C1 C3 C4 2.8(7)
N1 C1 C3 C7 2.9(7)
C2 C1 C3 C7 -177.1(5)
C7 C3 C4 N3 1.1(8)
C1 C3 C4 N3 -178.8(4)
N3 C5 C6 C7 -0.6(9)
C5 C6 C7 C3 0.5(8)
C4 C3 C7 C6 -0.8(8)
C1 C3 C7 C6 179.1(5)
C2 C1 N1 O1 1.2(7)
C3 C1 N1 O1 -178.8(4)
C6 C5 N3 C4 0.8(8)
C3 C4 N3 C5 -1.2(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 13957482
