Nickel vanadium tellurium oxide, NiV~2~Te~2~O~10~
Zhang, Dong; Johnsson, Mats; Acta Crystallographica Section C 65 (2009) i9–i10; doi:10.1107/S0108270109006817

data_2017057
_publ_section_title
;
 Nickel vanadium tellurium oxide, NiV~2~Te~2~O~10~
;
_journal_coeditor_code           LG3009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i9
_journal_page_last               i10
_journal_paper_doi               10.1107/S0108270109006817
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ni V2 Te2 O10'
_chemical_formula_moiety         'Ni O10 Te2 V2'
_chemical_formula_sum            'Ni O10 Te2 V2'
_chemical_formula_weight         575.79
_chemical_name_systematic
;
nickel(II) divanadium(V) ditellurium(IV) decaoxide
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.651(2)
_cell_angle_beta                 69.490(3)
_cell_angle_gamma                72.011(4)
_cell_formula_units_Z            1
_cell_length_a                   4.7961(2)
_cell_length_b                   6.3747(3)
_cell_length_c                   6.5643(5)
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0593
_cell_measurement_theta_min      3.7086
_cell_volume                     178.759(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 2001)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Xcalibur3 Diffractometer'
_diffrn_measurement_method       f\scan
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6322
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.211
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
Version 1.171.32.9 (release 17-07-2007 CrysAlis171 .NET)
(compiled Aug 17 2007,17:36:27)
Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by (Clark & Reid, 1995).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.0679
_exptl_crystal_size_mid          0.0627
_exptl_crystal_size_min          0.0496
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.430
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.6923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                713
_reflns_number_total             723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg3009.cif
_cod_data_source_block           I
_cod_database_code               2017057
_cod_database_fobs_code          2017057