#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312465.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_4312465
loop_
_publ_author_name
'Zhimin Dai'
'Zhan Shi'
'Guanghua Li'
'Dong Zhang'
'Wensheng Fu'
'Haiying Jin'
'Wei Xu'
'Shouhua Feng'
_publ_contact_author
;
      Feng,Shouhua
      College of Chemistry
      Jilin University
      Changchun, 130023
      P. R. China
;
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, and Magnetic Properties of
 Inorganic-Organic Hybrid Vanadium Selenites with Zero- to
 Three-Dimensional Structures: (1,10-Phenanthroline)2V2SeO7,
 (2,2'-Bipyridine)VSeO4, (4,4'-Bipyridine)V2Se2O8, and
 (4,4'-Bipyridine)2V4Se3O15.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7396
_journal_page_last               7402
_journal_paper_doi               10.1021/ic030165j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C10 H8 N2 O8 Se2 V2'
_chemical_formula_sum            'C10 H8 N2 O8 Se2 V2'
_chemical_formula_weight         543.98
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.455(3)
_cell_angle_beta                 107.582(3)
_cell_angle_gamma                91.957(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1810(10)
_cell_length_b                   10.8937(13)
_cell_length_c                   11.1811(15)
_cell_measurement_temperature    293(2)
_cell_volume                     739.08(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  '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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3597
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.235
_exptl_absorpt_correction_T_max  0.7040
_exptl_absorpt_correction_T_min  0.3106
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0187(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0245
_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)+(0.0300P)²+0.9236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1793
_reflns_number_total             2064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030165j_4.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

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_database_code               4312465
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_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
V1 V 0.24070(10) 0.32680(7) -0.03484(7) 0.0168(2) Uani 1 1 d . . .
V2 V 1.76708(10) 0.17772(7) 0.51163(7) 0.0179(2) Uani 1 1 d . . .
Se1 Se 0.21322(6) 0.65079(4) 0.15433(4) 0.01802(18) Uani 1 1 d . . .
Se2 Se 0.21302(6) 0.15045(4) -0.36626(4) 0.01946(18) Uani 1 1 d . . .
O1 O 0.3039(4) 0.5032(3) 0.1316(3) 0.0256(7) Uani 1 1 d . . .
O2 O 0.3323(4) 0.2663(3) -0.1943(3) 0.0218(7) Uani 1 1 d . . .
O3 O 0.1186(4) 0.2058(3) -0.0295(3) 0.0292(7) Uani 1 1 d . . .
O4 O 1.8973(4) 0.2862(3) 0.4944(3) 0.0343(8) Uani 1 1 d . . .
O5 O 0.3299(4) 0.7403(3) 0.3325(3) 0.0286(8) Uani 1 1 d . . .
O6 O -0.0249(4) 0.6036(3) 0.1356(3) 0.0211(6) Uani 1 1 d . . .
O7 O -0.0231(4) 0.1160(3) -0.3737(3) 0.0203(6) Uani 1 1 d . . .
O8 O 0.3030(4) 0.0099(3) -0.3596(3) 0.0319(8) Uani 1 1 d . . .
N1 N 0.5327(5) 0.3032(4) 0.0706(3) 0.0211(8) Uani 1 1 d . . .
N2 N 1.4822(5) 0.1936(4) 0.3898(3) 0.0209(8) Uani 1 1 d . . .
C1 C 0.5803(7) 0.1773(5) 0.0190(5) 0.0276(11) Uani 1 1 d . . .
H1 H 0.488(7) 0.112(5) -0.061(5) 0.032(13) Uiso 1 1 d . . .
C2 C 0.7620(6) 0.1499(5) 0.0779(5) 0.0258(10) Uani 1 1 d . . .
H2 H 0.779(6) 0.059(5) 0.034(4) 0.026(12) Uiso 1 1 d . . .
C3 C 0.9066(6) 0.2571(4) 0.1960(4) 0.0213(9) Uani 1 1 d . . .
C4 C 0.8577(7) 0.3870(5) 0.2474(5) 0.0263(10) Uani 1 1 d . . .
H4 H 0.936(7) 0.452(5) 0.322(5) 0.033(14) Uiso 1 1 d . . .
C5 C 0.6714(7) 0.4057(5) 0.1834(5) 0.0256(10) Uani 1 1 d . . .
H5 H 0.637(8) 0.499(6) 0.214(5) 0.047(15) Uiso 1 1 d . . .
C6 C 1.3222(7) 0.0939(5) 0.3257(5) 0.0255(10) Uani 1 1 d . . .
H6 H 1.323(7) 0.018(5) 0.331(5) 0.037(15) Uiso 1 1 d . . .
C7 C 1.1349(7) 0.1098(5) 0.2619(5) 0.0272(11) Uani 1 1 d . . .
H7 H 1.040(7) 0.049(5) 0.236(5) 0.024(13) Uiso 1 1 d . . .
C8 C 1.1047(6) 0.2336(4) 0.2614(4) 0.0212(10) Uani 1 1 d . . .
C9 C 1.2741(7) 0.3379(5) 0.3246(5) 0.0307(11) Uani 1 1 d . . .
H9 H 1.276(7) 0.431(5) 0.324(5) 0.039(13) Uiso 1 1 d . . .
C10 C 1.4554(7) 0.3144(5) 0.3865(5) 0.0308(11) Uani 1 1 d . . .
H10 H 1.561(7) 0.377(5) 0.427(5) 0.027(13) Uiso 1 1 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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 V1 O1 114.12(14) . . ?
O3 V1 O2 114.48(14) . . ?
O1 V1 O2 130.74(13) . . ?
O3 V1 O6 102.42(14) . 2_565 ?
O1 V1 O6 88.55(11) . 2_565 ?
O2 V1 O6 88.69(11) . 2_565 ?
O3 V1 N1 96.57(14) . . ?
O1 V1 N1 84.35(12) . . ?
O2 V1 N1 82.71(12) . . ?
O6 V1 N1 161.00(13) 2_565 . ?
O4 V2 O8 115.51(16) . 2_755 ?
O4 V2 O5 114.42(15) . 2_766 ?
O8 V2 O5 129.35(14) 2_755 2_766 ?
O4 V2 O7 101.82(14) . 1_756 ?
O8 V2 O7 88.03(11) 2_755 1_756 ?
O5 V2 O7 89.82(11) 2_766 1_756 ?
O4 V2 N2 96.65(15) . . ?
O8 V2 N2 82.77(12) 2_755 . ?
O5 V2 N2 83.74(12) 2_766 . ?
O7 V2 N2 161.48(13) 1_756 . ?
O6 Se1 O5 103.46(13) . . ?
O6 Se1 O1 102.17(14) . . ?
O5 Se1 O1 96.95(13) . . ?
O7 Se2 O2 102.87(13) . . ?
O7 Se2 O8 101.93(14) . . ?
O2 Se2 O8 97.73(13) . . ?
Se1 O1 V1 130.28(15) . . ?
Se2 O2 V1 130.02(16) . . ?
Se1 O5 V2 132.84(16) . 2_766 ?
Se1 O6 V1 119.17(15) . 2_565 ?
Se2 O7 V2 117.23(14) . 1_354 ?
Se2 O8 V2 127.04(16) . 2_755 ?
C5 N1 C1 117.3(4) . . ?
C5 N1 V1 124.6(3) . . ?
C1 N1 V1 118.1(3) . . ?
C6 N2 C10 116.6(4) . . ?
C6 N2 V2 123.4(3) . . ?
C10 N2 V2 119.7(3) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 115(3) . . ?
C2 C1 H1 121(3) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 116(3) . . ?
C3 C2 H2 125(3) . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 C8 121.4(4) . . ?
C2 C3 C8 121.5(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120(3) . . ?
C3 C4 H4 120(3) . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 116(3) . . ?
C4 C5 H5 121(3) . . ?
N2 C6 C7 123.4(4) . . ?
N2 C6 H6 123(3) . . ?
C7 C6 H6 113(3) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 121(3) . . ?
C6 C7 H7 118(3) . . ?
C7 C8 C9 116.5(4) . . ?
C7 C8 C3 122.8(4) . . ?
C9 C8 C3 120.8(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 115(3) . . ?
C8 C9 H9 125(3) . . ?
N2 C10 C9 123.3(5) . . ?
N2 C10 H10 115(3) . . ?
C9 C10 H10 122(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.591(3) . ?
V1 O1 1.928(3) . ?
V1 O2 1.942(3) . ?
V1 O6 2.002(3) 2_565 ?
V1 N1 2.158(3) . ?
V2 O4 1.593(3) . ?
V2 O8 1.935(3) 2_755 ?
V2 O5 1.938(3) 2_766 ?
V2 O7 2.002(3) 1_756 ?
V2 N2 2.148(3) . ?
Se1 O6 1.692(3) . ?
Se1 O5 1.699(3) . ?
Se1 O1 1.701(3) . ?
Se2 O7 1.693(3) . ?
Se2 O2 1.694(3) . ?
Se2 O8 1.704(3) . ?
O5 V2 1.938(3) 2_766 ?
O6 V1 2.002(3) 2_565 ?
O7 V2 2.002(3) 1_354 ?
O8 V2 1.935(3) 2_755 ?
N1 C5 1.336(6) . ?
N1 C1 1.342(5) . ?
N2 C6 1.328(6) . ?
N2 C10 1.351(6) . ?
C1 C2 1.379(6) . ?
C1 H1 0.90(5) . ?
C2 C3 1.396(6) . ?
C2 H2 0.92(4) . ?
C3 C4 1.383(6) . ?
C3 C8 1.477(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.84(5) . ?
C5 H5 0.99(5) . ?
C6 C7 1.376(6) . ?
C6 H6 0.85(5) . ?
C7 C8 1.375(6) . ?
C7 H7 0.82(5) . ?
C8 C9 1.402(6) . ?
C9 C10 1.367(6) . ?
C9 H9 1.01(5) . ?
C10 H10 0.86(5) . ?
