#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/61/4506171.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_4506171
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_melting_point          '270-272 C decomp.'
_chemical_name_common            H(4PCO)
_chemical_name_systematic
; 
 Oximino-(cyano)-4-pyridine 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 90.474(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.728(3)
_cell_length_b                   13.938(9)
_cell_length_c                   13.008(9)
_cell_measurement_reflns_used    113
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.56
_cell_volume                     675.9(8)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega + 2 phi, full-sphere 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  0.1292
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13268
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0792
_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)+(0.0895P)²+0.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                1117
_reflns_number_total             1880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000763_si_002.cif
_cod_data_source_block           mono-1
_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 2.4.1 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               4506171
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 0.3328(7) 0.37896(18) 0.21739(19) 0.0235(6) Uani 1 1 d .
C2 C 0.3811(8) 0.4762(2) 0.1798(2) 0.0286(6) Uani 1 1 d .
C3 C 0.1703(7) 0.30618(19) 0.14854(19) 0.0238(6) Uani 1 1 d .
C4 C 0.1237(7) 0.2109(2) 0.1791(2) 0.0257(6) Uani 1 1 d .
H4 H 0.1960 0.1909 0.2459 0.031 Uiso 1 1 calc R
C5 C -0.0299(7) 0.1456(2) 0.11069(19) 0.0262(6) Uani 1 1 d .
H5 H -0.0600 0.0810 0.1324 0.031 Uiso 1 1 calc R
C6 C -0.0917(7) 0.2617(2) -0.0142(2) 0.0267(6) Uani 1 1 d .
H6 H -0.1643 0.2797 -0.0817 0.032 Uiso 1 1 calc R
C7 C 0.0567(7) 0.3316(2) 0.04952(19) 0.0256(6) Uani 1 1 d .
H7 H 0.0805 0.3958 0.0261 0.031 Uiso 1 1 calc R
N1 N 0.4403(6) 0.35475(17) 0.30897(16) 0.0262(5) Uani 1 1 d .
N2 N 0.4229(8) 0.55270(19) 0.14844(19) 0.0407(7) Uani 1 1 d .
N3 N -0.1375(6) 0.17005(17) 0.01501(16) 0.0256(5) Uani 1 1 d .
O1 O 0.5833(6) 0.43002(13) 0.36351(14) 0.0296(5) Uani 1 1 d .
H1 H 0.6992 0.4088 0.4143 0.044 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 0.0194(14) 0.0298(14) 0.0216(12) -0.0001(10) 0.0047(10) 0.0035(11)
C2 0.0257(15) 0.0363(16) 0.0240(13) -0.0022(11) 0.0036(11) -0.0007(12)
C3 0.0173(14) 0.0340(15) 0.0202(12) 0.0009(11) 0.0067(10) 0.0017(11)
C4 0.0219(15) 0.0345(15) 0.0206(12) 0.0025(10) 0.0047(10) 0.0006(11)
C5 0.0247(15) 0.0322(14) 0.0219(12) 0.0006(11) 0.0045(11) 0.0015(11)
C6 0.0213(14) 0.0381(16) 0.0209(12) 0.0022(11) 0.0052(10) 0.0026(11)
C7 0.0241(15) 0.0313(14) 0.0215(12) 0.0039(11) 0.0049(10) 0.0011(11)
N1 0.0244(13) 0.0320(12) 0.0224(11) -0.0016(9) 0.0044(9) 0.0006(10)
N2 0.0502(19) 0.0398(15) 0.0319(14) 0.0034(12) -0.0039(12) -0.0032(13)
N3 0.0202(12) 0.0347(13) 0.0219(11) -0.0006(9) 0.0046(9) 0.0020(9)
O1 0.0323(12) 0.0335(11) 0.0228(9) -0.0004(8) -0.0022(8) -0.0015(9)
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 120.9(2)
N1 C1 C3 119.9(2)
C2 C1 C3 119.1(2)
N2 C2 C1 178.8(3)
C4 C3 C7 117.7(2)
C4 C3 C1 122.1(2)
C7 C3 C1 120.2(2)
C5 C4 C3 119.4(2)
C5 C4 H4 120.3
C3 C4 H4 120.3
N3 C5 C4 122.8(3)
N3 C5 H5 118.6
C4 C5 H5 118.6
N3 C6 C7 123.2(2)
N3 C6 H6 118.4
C7 C6 H6 118.4
C6 C7 C3 119.2(3)
C6 C7 H7 120.4
C3 C7 H7 120.4
C1 N1 O1 113.1(2)
C6 N3 C5 117.6(2)
N1 O1 H1 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.298(3)
C1 C2 1.452(4)
C1 C3 1.480(4)
C2 N2 1.153(4)
C3 C4 1.397(4)
C3 C7 1.398(4)
C4 C5 1.393(4)
C4 H4 0.9500
C5 N3 1.348(3)
C5 H5 0.9500
C6 N3 1.344(4)
C6 C7 1.391(4)
C6 H6 0.9500
C7 H7 0.9500
N1 O1 1.372(3)
O1 H1 0.8400
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 C2 N2 123(15)
C3 C1 C2 N2 -55(15)
N1 C1 C3 C4 0.7(4)
C2 C1 C3 C4 178.5(3)
N1 C1 C3 C7 -179.5(3)
C2 C1 C3 C7 -1.6(4)
C7 C3 C4 C5 0.4(4)
C1 C3 C4 C5 -179.8(3)
C3 C4 C5 N3 0.0(4)
N3 C6 C7 C3 1.0(4)
C4 C3 C7 C6 -0.9(4)
C1 C3 C7 C6 179.3(3)
C2 C1 N1 O1 2.4(4)
C3 C1 N1 O1 -179.8(2)
C7 C6 N3 C5 -0.6(4)
C4 C5 N3 C6 0.1(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21409784
