#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342103.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_4342103
loop_
_publ_author_name
'Nourmahnad, Anahita'
'Smith, Matthew D.'
'Zeller, Matthias'
'Ferrence, Gregory M.'
'Schrier, Joshua'
'Norquist, Alexander J.'
_publ_section_title
;
 Role of noncovalent interactions in vanadium tellurite chain
 connectivities.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              694
_journal_page_last               703
_journal_paper_doi               10.1021/ic502753e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C5 H16 N2 O10 Te2 V2'
_chemical_formula_sum            'C5 H16 N2 O10 Te2 V2'
_chemical_formula_weight         621.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.4986(16)
_cell_angle_beta                 93.7112(15)
_cell_angle_gamma                96.8662(15)
_cell_formula_units_Z            2
_cell_length_a                   7.5506(3)
_cell_length_b                   8.9255(4)
_cell_length_c                   11.4699(5)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     763.99(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29849
_diffrn_reflns_theta_full        28.493
_diffrn_reflns_theta_max         32.015
_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.014
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       19.1(8)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.0038294
_refine_ls_shift/su_mean         0.0001032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 1.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0382
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0375
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4932
_reflns_number_total             5016
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.45
_oxford_diffrn_Wilson_scale      10.95
_oxford_refine_ls_r_factor_ref   0.0126
_oxford_refine_ls_scale          0.4296(3)
_oxford_reflns_number_all        5004
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic502753e_si_002.cif
_cod_data_source_block           '[C~5~H~16~N~2~][V~2~Te~2~O~10~]_Cmp-2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342102--4342103.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4342103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
V1 V 1.20501(3) 0.46683(3) 0.84770(2) 0.0068 1.0000 Uani .
V2 V 0.74340(3) 0.00012(3) 0.79962(2) 0.0058 1.0000 Uani .
Te1 Te 1.473321(12) 0.766190(10) 0.972761(8) 0.0058 1.0000 Uani .
Te2 Te 0.962267(11) 0.222896(10) 1.028803(8) 0.0047 1.0000 Uani .
O1 O 1.24099(17) 0.35651(14) 0.73491(11) 0.0147 1.0000 Uani .
O2 O 1.42461(15) 0.58747(12) 0.86796(10) 0.0090 1.0000 Uani .
O3 O 1.03688(15) 0.56094(13) 0.80753(10) 0.0105 1.0000 Uani .
O4 O 1.15635(15) 0.34194(13) 0.96250(11) 0.0101 1.0000 Uani .
O5 O 1.21062(14) 0.65879(12) 1.02600(10) 0.0077 1.0000 Uani .
O6 O 0.60007(15) 0.12436(13) 0.78455(10) 0.0101 1.0000 Uani .
O7 O 0.82174(16) -0.04345(14) 0.67354(10) 0.0114 1.0000 Uani .
O8 O 0.94047(14) 0.08197(12) 0.89403(10) 0.0079 1.0000 Uani .
O9 O 1.64856(15) 0.83207(13) 0.86195(10) 0.0095 1.0000 Uani .
O10 O 0.68372(15) 0.10206(13) 1.08044(10) 0.0093 1.0000 Uani .
N1 N 0.67764(18) 0.45013(15) 0.75185(12) 0.0094 1.0000 Uani .
N2 N 0.79038(18) -0.03526(15) 0.28728(12) 0.0094 1.0000 Uani .
C1 C 0.6647(2) 0.51414(18) 0.63516(14) 0.0116 1.0000 Uani .
C2 C 0.7699(2) 0.43406(18) 0.54707(14) 0.0117 1.0000 Uani .
C3 C 0.6938(2) 0.26871(18) 0.51625(14) 0.0117 1.0000 Uani .
C4 C 0.7831(2) 0.19817(19) 0.41436(15) 0.0140 1.0000 Uani .
C5 C 0.7215(2) 0.02946(18) 0.39625(13) 0.0105 1.0000 Uani .
H1 H 0.8006 0.4599 0.7824 0.0112 1.0000 Uiso R
H2 H 0.6115 0.5006 0.8060 0.0112 1.0000 Uiso R
H3 H 0.6332 0.3446 0.7449 0.0112 1.0000 Uiso R
H4 H 0.5354 0.5020 0.6043 0.0164 1.0000 Uiso R
H5 H 0.7029 0.6273 0.6390 0.0137 1.0000 Uiso R
H6 H 0.8968 0.4387 0.5837 0.0142 1.0000 Uiso R
H7 H 0.7712 0.4885 0.4755 0.0120 1.0000 Uiso R
H8 H 0.7066 0.2103 0.5835 0.0146 1.0000 Uiso R
H9 H 0.5642 0.2589 0.4948 0.0136 1.0000 Uiso R
H10 H 0.9132 0.2119 0.4289 0.0167 1.0000 Uiso R
H11 H 0.7467 0.2441 0.3439 0.0157 1.0000 Uiso R
H12 H 0.7652 -0.0237 0.4586 0.0132 1.0000 Uiso R
H13 H 0.5965 0.0084 0.3899 0.0124 1.0000 Uiso R
H14 H 0.7499 -0.1403 0.2772 0.0098 1.0000 Uiso R
H15 H 0.7475 0.0136 0.2215 0.0098 1.0000 Uiso R
H16 H 0.9175 -0.0202 0.2935 0.0098 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
V 0.3005 0.5294 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Te -0.5308 1.6751 19.9644 4.8174 19.0138 0.4209 6.1449 28.5284 2.5239 70.8403
4.3520 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Te2 2_767 V1 Te1 . 58.200(5) yes
Te2 2_767 V1 Te2 . 91.502(7) yes
Te1 . V1 Te2 . 118.782(8) yes
Te2 2_767 V1 O1 . 151.97(5) yes
Te1 . V1 O1 . 127.75(5) yes
Te2 . V1 O1 . 104.26(4) yes
Te2 2_767 V1 O2 . 84.94(3) yes
Te1 . V1 O2 . 28.41(3) yes
Te2 . V1 O2 . 133.61(4) yes
O1 . V1 O2 . 99.79(6) yes
Te2 2_767 V1 O3 . 46.88(4) yes
Te1 . V1 O3 . 96.28(4) yes
Te2 . V1 O3 . 96.43(4) yes
O1 . V1 O3 . 107.42(6) yes
O2 . V1 O3 . 113.37(6) yes
Te2 2_767 V1 O4 . 97.30(4) yes
Te1 . V1 O4 . 106.40(4) yes
Te2 . V1 O4 . 19.41(4) yes
O1 . V1 O4 . 105.25(6) yes
O2 . V1 O4 . 115.46(5) yes
Te2 2_767 V1 O5 . 32.44(2) yes
Te1 . V1 O5 . 41.96(2) yes
Te2 . V1 O5 . 82.96(3) yes
O1 . V1 O5 . 169.36(5) yes
O2 . V1 O5 . 69.68(4) yes
O3 . V1 O4 . 113.84(6) yes
O3 . V1 O5 . 79.08(5) yes
O4 . V1 O5 . 78.92(5) yes
O9 1_445 V2 Te1 1_445 20.61(4) yes
O9 1_445 V2 Te2 . 105.39(4) yes
Te1 1_445 V2 Te2 . 95.604(7) yes
O9 1_445 V2 O6 . 112.55(6) yes
Te1 1_445 V2 O6 . 94.84(4) yes
Te2 . V2 O6 . 89.53(4) yes
O9 1_445 V2 O7 . 110.11(6) yes
Te1 1_445 V2 O7 . 128.65(4) yes
Te2 . V2 O7 . 127.08(4) yes
O6 . V2 O7 . 110.60(6) yes
O9 1_445 V2 O8 . 107.89(5) yes
Te1 1_445 V2 O8 . 106.69(4) yes
Te2 . V2 O8 . 25.30(3) yes
O6 . V2 O8 . 110.62(5) yes
O7 . V2 O8 . 104.74(5) yes
V1 . Te1 O10 2_767 91.33(4) yes
V1 . Te1 V2 1_665 120.092(7) yes
O10 2_767 Te1 V2 1_665 77.69(3) yes
V1 . Te1 O2 . 27.40(3) yes
O10 2_767 Te1 O2 . 105.52(5) yes
V2 1_665 Te1 O2 . 99.68(3) yes
V1 . Te1 O5 . 50.52(3) yes
O10 2_767 Te1 O5 . 77.78(4) yes
V2 1_665 Te1 O5 . 153.37(3) yes
O2 . Te1 O5 . 77.18(4) yes
V1 . Te1 O9 . 108.38(3) yes
O10 2_767 Te1 O9 . 92.14(5) yes
V2 1_665 Te1 O9 . 18.80(3) yes
O2 . Te1 O9 . 84.31(5) yes
O5 . Te1 O9 . 155.52(4) yes
O3 2_767 Te2 V2 . 149.56(3) yes
O3 2_767 Te2 O5 2_767 75.06(4) yes
V2 . Te2 O5 2_767 77.24(3) yes
O3 2_767 Te2 V1 2_767 27.69(3) yes
V2 . Te2 V1 2_767 122.723(7) yes
O5 2_767 Te2 V1 2_767 47.58(3) yes
O3 2_767 Te2 V1 . 92.10(3) yes
V2 . Te2 V1 . 94.021(7) yes
O5 2_767 Te2 V1 . 77.49(3) yes
V1 2_767 Te2 V1 . 88.498(7) yes
O3 2_767 Te2 O4 . 89.05(4) yes
V2 . Te2 O4 . 105.26(4) yes
O5 2_767 Te2 O4 . 93.91(5) yes
V1 2_767 Te2 O4 . 94.06(4) yes
V1 . Te2 O4 . 18.10(3) yes
O3 2_767 Te2 O8 . 171.29(4) yes
V2 . Te2 O8 . 24.09(3) yes
O5 2_767 Te2 O8 . 96.43(5) yes
V1 2_767 Te2 O8 . 143.97(3) yes
V1 . Te2 O8 . 84.11(3) yes
O3 2_767 Te2 O10 . 91.74(4) yes
V2 . Te2 O10 . 68.57(3) yes
O5 2_767 Te2 O10 . 74.15(4) yes
V1 2_767 Te2 O10 . 81.02(3) yes
V1 . Te2 O10 . 149.31(3) yes
O4 . Te2 O8 . 89.70(5) yes
O4 . Te2 O10 . 167.37(4) yes
O8 . Te2 O10 . 87.62(4) yes
V1 . O2 Te1 . 124.18(6) yes
Te2 2_767 O3 V1 . 105.43(5) yes
V1 . O4 Te2 . 142.49(7) yes
Te1 . O5 V1 . 87.51(4) yes
Te1 . O5 Te2 2_767 106.46(5) yes
V1 . O5 Te2 2_767 99.98(5) yes
V2 . O8 Te2 . 130.61(6) yes
Te1 . O9 V2 1_665 140.60(7) yes
Te2 . O10 Te1 2_767 101.54(5) yes
C1 . N1 H1 . 110.2 no
C1 . N1 H2 . 111.2 no
H1 . N1 H2 . 108.6 no
C1 . N1 H3 . 110.1 no
H1 . N1 H3 . 107.7 no
H2 . N1 H3 . 109.0 no
C5 . N2 H14 . 109.3 no
C5 . N2 H15 . 109.7 no
H14 . N2 H15 . 109.4 no
C5 . N2 H16 . 109.7 no
H14 . N2 H16 . 109.5 no
H15 . N2 H16 . 109.2 no
N1 . C1 C2 . 111.84(13) yes
N1 . C1 H4 . 109.0 no
C2 . C1 H4 . 108.3 no
N1 . C1 H5 . 112.9 no
C2 . C1 H5 . 110.0 no
H4 . C1 H5 . 104.4 no
C1 . C2 C3 . 113.29(13) yes
C1 . C2 H6 . 106.8 no
C3 . C2 H6 . 109.2 no
C1 . C2 H7 . 108.9 no
C3 . C2 H7 . 109.1 no
H6 . C2 H7 . 109.4 no
C2 . C3 C4 . 112.23(13) yes
C2 . C3 H8 . 110.3 no
C4 . C3 H8 . 109.6 no
C2 . C3 H9 . 111.2 no
C4 . C3 H9 . 107.9 no
H8 . C3 H9 . 105.4 no
C3 . C4 C5 . 110.76(13) yes
C3 . C4 H10 . 111.1 no
C5 . C4 H10 . 107.9 no
C3 . C4 H11 . 108.2 no
C5 . C4 H11 . 107.6 no
H10 . C4 H11 . 111.3 no
C4 . C5 N2 . 110.52(12) yes
C4 . C5 H12 . 111.7 no
N2 . C5 H12 . 106.6 no
C4 . C5 H13 . 112.0 no
N2 . C5 H13 . 108.1 no
H12 . C5 H13 . 107.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 Te2 2_767 3.4438(3) yes
V1 Te1 . 3.3410(3) yes
V1 Te2 . 3.5363(3) yes
V1 O1 . 1.6343(13) yes
V1 O2 . 1.8589(11) yes
V1 O3 . 1.6601(12) yes
V1 O4 . 1.8042(12) yes
V1 O5 . 2.5814(12) yes
V2 O9 1_445 1.7928(11) yes
V2 Te1 1_445 3.5319(3) yes
V2 Te2 . 3.4072(3) yes
V2 O6 . 1.6483(12) yes
V2 O7 . 1.6400(12) yes
V2 O8 . 1.8318(11) yes
Te1 O10 2_767 1.8678(11) yes
Te1 O2 . 1.9218(11) yes
Te1 O5 . 2.2361(11) yes
Te1 O9 . 1.9583(11) yes
Te2 O3 2_767 2.6077(12) yes
Te2 O5 2_767 1.8758(11) yes
Te2 O4 . 1.9301(11) yes
Te2 O8 . 1.9181(11) yes
Te2 O10 . 2.3737(11) yes
N1 C1 . 1.489(2) yes
N1 H1 . 0.963 no
N1 H2 . 0.947 no
N1 H3 . 0.958 no
N2 C5 . 1.495(2) yes
N2 H14 . 0.948 no
N2 H15 . 0.952 no
N2 H16 . 0.951 no
C1 C2 . 1.522(2) yes
C1 H4 . 1.008 no
C1 H5 . 1.014 no
C2 C3 . 1.530(2) yes
C2 H6 . 1.017 no
C2 H7 . 0.979 no
C3 C4 . 1.527(2) yes
C3 H8 . 0.964 no
C3 H9 . 0.985 no
C4 C5 . 1.519(2) yes
C4 H10 . 0.978 no
C4 H11 . 0.967 no
C5 H12 . 0.945 no
C5 H13 . 0.937 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 H1 O3 . 153.82(5) 0.963 1.896 2.793(2) yes
N1 H2 O2 1_455 160.16(5) 0.947 1.850 2.760(2) yes
N1 H3 O6 . 158.78(5) 0.958 2.035 2.948(2) yes
C5 H12 O7 . 149.11(5) 0.945 2.495 3.342(2) yes
C5 H13 O6 2_656 127.12(4) 0.937 2.553 3.207(2) yes
N2 H14 O1 2_756 159.30(6) 0.948 1.936 2.843(2) yes
N2 H15 O10 1_554 173.20(5) 0.952 1.902 2.850(2) yes
N2 H16 O7 2_756 169.51(5) 0.951 1.988 2.928(2) yes
