#------------------------------------------------------------------------------ #$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003325.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_2003325 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 552 _journal_page_last 555 _publ_section_title ; Hydrothermal Synthesis and Structure of Nickel(II) Metavanadate Monohydrate, NiV~2~O~6~.H~2~O ; _chemical_formula_moiety 'NiV~2~O~6~.H~2~O' _chemical_formula_sum 'H4 Ni2 O14 V4' _chemical_formula_weight 549.21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 5.833(2) _cell_length_b 6.593(3) _cell_length_c 7.730(3) _cell_angle_alpha 80.97(3) _cell_angle_beta 81.11(3) _cell_angle_gamma 76.43(3) _cell_volume 283.2(2) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 3.220 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 20 _cell_measurement_theta_max 25 _exptl_absorpt_coefficient_mu 6.495 _cell_measurement_temperature 293(2) _exptl_crystal_description Plate _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_colour Yellow _chemical_compound_source ; Hydrothermal synthesis from NiCl~2~.6H~2~O and NaVO~3~. ; _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type 'Semi empirical' _exptl_absorpt_correction_T_min 0.062 _exptl_absorpt_correction_T_max 0.120 _diffrn_reflns_number 980 _reflns_number_total 851 _reflns_number_observed 744 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_theta_max 23.52 _diffrn_reflns_limit_h_min 1 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0487 _refine_ls_wR_factor_obs 0.1284 _refine_ls_wR_factor_all 0.1359 _refine_ls_goodness_of_fit_obs 1.108 _refine_ls_goodness_of_fit_all 1.088 _refine_ls_number_reflns 851 _refine_ls_number_parameters 92 _refine_ls_hydrogen_treatment n/a _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_shift/esd_max 0.001 _refine_diff_density_max 1.237 _refine_diff_density_min -1.298 _refine_ls_extinction_method n/a _refine_ls_extinction_coef n/a loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'V' 'V' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3005 0.529 'Ni' 'Ni' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3393 1.1 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 1 0.4242(2) 0.6411(2) 0.65246(14) 0.0085(4) V1 1 0.3937(2) 1.1484(2) 0.7692(2) 0.0070(5) V2 1 0.1964(2) 0.6737(2) 1.0909(2) 0.0081(5) O1 1 0.0886(11) 0.7597(10) 0.5627(9) 0.023(2) O2 1 0.2550(11) 0.5847(10) 0.8965(8) 0.0152(14) O3 1 0.4581(11) 0.9269(9) 0.6845(9) 0.0174(14) O4 1 0.2490(10) 0.4793(9) 1.2568(8) 0.0148(14) O5 1 0.6146(10) 1.1539(9) 0.9039(8) 0.0130(13) O6 1 -0.1014(10) 0.8181(10) 1.1231(8) 0.0173(14) O7 1 0.4162(10) 1.3437(9) 0.5982(7) 0.0105(13) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ni 0.0096(6) -0.0036(4) 0.0001(4) 0.0051(6) -0.0007(4) 0.0113(7) V1 0.0057(8) -0.0037(6) -0.0003(6) 0.0044(8) 0.0003(6) 0.0115(8) V2 0.0052(7) -0.0036(6) -0.0001(6) 0.0077(8) -0.0009(6) 0.0121(8) O1 0.012(3) 0.000(3) -0.003(3) 0.025(4) -0.001(3) 0.030(4) O2 0.017(3) -0.006(3) 0.006(3) 0.017(3) -0.004(3) 0.011(3) O3 0.022(3) -0.006(3) -0.003(3) 0.009(3) 0.002(3) 0.021(3) O4 0.012(3) -0.006(3) -0.003(3) 0.015(3) 0.003(3) 0.017(3) O5 0.013(3) -0.010(3) -0.003(3) 0.011(3) 0.002(2) 0.018(3) O6 0.010(3) -0.004(3) 0.002(3) 0.017(3) 0.006(3) 0.022(4) O7 0.013(3) -0.004(2) 0.000(2) 0.010(3) 0.002(2) 0.008(3)