Vanadium(V) Compounds with the Bis-(hydroxylamino)-1,3,5-triazine Ligand, H2bihyat: Synthetic, Structural, and Physical Studies of [V2VO3(bihyat)2] and of the Enhanced Hydrolytic Stability Species cis-[VVO2(bihyat)]-
Vladimiros A. Nikolakis; John T. Tsalavoutis; Marios Stylianou; Evgenios Evgeniou; Tamas Jakusch; Artem Melman; Michael P. Sigalas; Tamas Kiss; Anastasios D. Keramidas; Themistoklis A. Kabanos; Inorganic Chemistry 47 (2008) 11698–11710; doi:10.1021/ic801411x

data_4306580
_publ_section_title
;
Vanadium(V) Compounds with the Bis-(hydroxylamino)-1,3,5-triazine Ligand,
H2bihyat: Synthetic, Structural, and Physical Studies of [V2VO3(bihyat)2]
and of the Enhanced Hydrolytic Stability Species cis-[VVO2(bihyat)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11698
_journal_page_last               11710
_journal_paper_doi               10.1021/ic801411x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C18 H28 N12 O9 V2'
_chemical_formula_weight         658.40
_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                76.914(17)
_cell_angle_beta                 69.12(2)
_cell_angle_gamma                74.516(18)
_cell_formula_units_Z            2
_cell_length_a                   10.684(3)
_cell_length_b                   10.8326(18)
_cell_length_c                   12.759(3)
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.5660
_cell_measurement_theta_min      3.0921
_cell_volume                     1315.4(6)
_computing_cell_refinement
;
'Mon Jun 23 20:34:17 2008'
;
_computing_data_collection
;
'Mon Jun 23 20:34:17 2008'
;
_computing_data_reduction
;
'Mon Jun 23 20:34:17 2008'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.3677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16868
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Mon Jun 23 20:34:17 2008'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.3042
_exptl_crystal_size_mid          0.0667
_exptl_crystal_size_min          0.0355
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2874
_refine_ls_R_factor_gt           0.0708
_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/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                1766
_reflns_number_total             6730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801411x_si_001_1.cif
_cod_data_source_block           vdimer
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1315.4(5)
_cod_database_code               4306580