Hydrothermal Synthesis and Structure of Nickel(II) Metavanadate Monohydrate, NiV~2~O~6~.H~2~O
Marcos, M. D.; Amorós, P.; Beltrán-Porter, A.; Ramírez de Arellano, M. C.; Acta Crystallographica Section C 51 (1995) 552–555; doi:10.1107/S0108270194006797

data_2003325
_publ_contact_author
;
 M. Dolores Marcos
 University Chemical Laboratory
 Cambridge CB2 1EW, U.K.
;
_publ_section_title
;
 Hydrothermal Synthesis and Structure of Nickel(II) Metavanadate
 Monohydrate, NiV~2~O~6~.H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              552
_journal_page_last               555
_journal_paper_doi               10.1107/S0108270194006797
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' Hydrothermal synthesis from NiCl~2~.6H~2~O and NaVO~3~.'
_chemical_formula_moiety         NiV~2~O~6~.H~2~O
_chemical_formula_sum            'H4 Ni2 O14 V4'
_chemical_formula_weight         549.21
_chemical_melting_point          'non measured'
_chemical_name_common            'Nickel(II) Metavanadate Monohydrate'
_chemical_name_systematic
;
 Nickel(II) divanadium(V)hexaoxide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.97(3)
_cell_angle_beta                 81.11(3)
_cell_angle_gamma                76.43(3)
_cell_formula_units_Z            1
_cell_length_a                   5.833(2)
_cell_length_b                   6.593(3)
_cell_length_c                   7.730(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     283.2(2)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        XDISK
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL92
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       1
_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            980
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  0.120
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   'Semi empirical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_description       Plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.298
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     n/a
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    n/a
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0943P)^2^ + 1.5608P]
  where P=(Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1359
_refine_ls_wR_factor_obs         0.1284
_reflns_number_observed          744
_reflns_number_total             851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1075.cif
_cod_data_source_block           br1075
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2003325