#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003247.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_2003247 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 345 _journal_page_last 346 _publ_section_title ; Nickel Bistrifluorostannate(II) Hexahydrate, [Ni(H~2~O)~6~](SnF~3~)~2~ ; _chemical_formula_sum 'H12 F6 Ni O6 Sn2' _chemical_formula_structural '[Ni(H~2~O)~6~]^2+^ 2[SnF~3~]^-^' _chemical_formula_weight 518.19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 6.799(20) _cell_length_b 6.938(7) _cell_length_c 7.011(5) _cell_angle_alpha 77.51(7) _cell_angle_beta 72.59(10) _cell_angle_gamma 78.50(13) _cell_volume 304.9(10) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 2.822 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.142 _cell_measurement_theta_max 17.764 _exptl_absorpt_coefficient_mu 5.675 _cell_measurement_temperature 291(2) _exptl_crystal_description 'triclinic prisms' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_colour 'pale green' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4 4-circle diffractometer' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.9264 _exptl_absorpt_correction_T_max 0.9989 _diffrn_reflns_number 1547 _reflns_number_total 1389 _reflns_number_observed 1283 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0101 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0214 _refine_ls_wR_factor_obs 0.0559 _refine_ls_wR_factor_all 0.0566 _refine_ls_goodness_of_fit_obs 1.133 _refine_ls_goodness_of_fit_all 1.099 _refine_ls_number_reflns 1389 _refine_ls_number_parameters 95 _refine_ls_hydrogen_treatment 'H---O distances fixed at 0.95(2) \%A' _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(Fo^2^) + (0.0316P)^2^ + 0.1582P], where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.581 _refine_diff_density_min -0.642 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1995)' _refine_ls_extinction_coef 0.0396(21) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'Ni' 'Ni' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3393 1.1 'Sn' 'Sn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.6537 1. 'F' 'F' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0171 0.010 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 '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 Sn(1) 1 0.33287(3) 0.36293(3) 0.32999(3) 0.03870(12) Ni(1) 1 0 0 0 0.03075(14) F(1) 1 0.2798(4) 0.0733(3) 0.4110(3) 0.0513(5) F(2) 1 0.4214(3) 0.3049(4) 0.0397(3) 0.0484(5) F(3) 1 0.0376(3) 0.4248(3) 0.2900(4) 0.0493(5) O(1) 1 0.1695(4) -0.1571(3) -0.2308(3) 0.0383(5) O(2) 1 0.1654(4) 0.2311(3) -0.1493(4) 0.0382(5) O(3) 1 0.2160(4) -0.1306(4) 0.1574(4) 0.0395(5) H(1A) 1 0.0934(58) -0.2444(53) -0.2540(62) 0.056(12) H(2A) 1 0.2429(57) 0.2715(61) -0.0834(55) 0.050(11) H(3A) 1 0.2403(90) -0.0603(78) 0.2439(73) 0.093(18) H(1B) 1 0.2065(71) -0.0748(61) -0.3577(42) 0.061(13) H(2B) 1 0.0882(63) 0.3492(45) -0.1918(66) 0.062(13) H(3B) 1 0.3503(46) -0.1932(77) 0.0981(76) 0.081(17) 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 Sn(1) 0.0429(2) -0.01212(9) -0.01916(10) 0.0427(2) -0.01021(9) 0.0401(2) Ni(1) 0.0356(3) -0.0080(2) -0.0154(2) 0.0312(3) -0.0057(2) 0.0314(3) F(1) 0.078(2) -0.0144(10) -0.0283(11) 0.0429(11) -0.0036(8) 0.0421(11) F(2) 0.0433(11) -0.0140(10) -0.0156(9) 0.0687(14) -0.0145(9) 0.0411(11) F(3) 0.0453(11) -0.0054(8) -0.0269(10) 0.0423(10) -0.0144(10) 0.0699(14) O(1) 0.0490(13) -0.0101(9) -0.0168(10) 0.0366(11) -0.0076(9) 0.0355(12) O(2) 0.0397(12) -0.0112(9) -0.0186(10) 0.0377(11) -0.0045(9) 0.0436(13) O(3) 0.0408(12) -0.0047(10) -0.0206(10) 0.0458(12) -0.0098(10) 0.0391(12)