#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000005.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_srvf _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Sr5 V3 F16 O6 H3' _chemical_formula_weight 993.94 _publ_contact_author_name 'Armel Le Bail' _publ_contact_author_address ; Laboratoire des Fluorures - UPRES-A 6010 Facult\'e des Sciences, Universit\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.217(2) _cell_length_b 8.1775(15) _cell_length_c 19.887(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.999(4) _cell_angle_gamma 90.00 _cell_volume 1753.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 323 _cell_measurement_theta_min 2.00 _cell_measurement_theta_max 30.03 _exptl_crystal_description needle _exptl_crystal_colour 'pale blue-green' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 3.765 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 16.795 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.0648 _exptl_absorpt_correction_T_max 0.5531 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6596 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0785 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 30.03 _reflns_number_total 6596 _reflns_number_gt 4299 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6596 _refine_ls_number_parameters 284 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.0835 _refine_ls_wR_factor_gt 0.0786 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.927 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.49726(5) 0.91552(6) 0.14705(3) 0.01030(10) Uani 1 1 d . . . Sr2 Sr 0.13869(5) 0.91615(7) 0.14685(3) 0.01126(11) Uani 1 1 d . . . Sr3 Sr 0.25820(5) 0.58876(7) 0.01760(3) 0.01111(11) Uani 1 1 d . . . Sr4 Sr 0.83172(5) 1.15575(6) 0.17512(3) 0.01211(12) Uani 1 1 d . . . Sr5 Sr 0.66419(5) 1.16609(6) 0.32846(3) 0.01197(12) Uani 1 1 d . . . V1 V 0.57270(8) 0.41800(11) 0.17307(5) 0.00982(18) Uani 1 1 d . . . V2 V 0.08398(9) 0.41537(12) 0.15922(5) 0.01138(19) Uani 1 1 d . . . V3 V 0.75848(9) 0.92210(12) 0.02339(5) 0.0120(2) Uani 1 1 d . . . F1 F 0.3049(3) 0.7748(4) 0.11534(16) 0.0153(7) Uani 1 1 d . . . F2 F 0.6849(3) 0.9238(4) 0.10740(17) 0.0182(7) Uani 1 1 d . . . F3 F 0.6077(3) 0.6509(3) 0.18694(18) 0.0159(7) Uani 1 1 d . . . F4 F 0.0792(3) 0.6460(4) 0.18381(17) 0.0150(7) Uani 1 1 d . . . F5 F 0.9049(3) 0.8966(4) 0.10573(16) 0.0149(7) Uani 1 1 d . . . F6 F 0.7705(3) 1.1522(4) 0.04541(16) 0.0171(8) Uani 1 1 d . . . F7 F 0.7633(3) 1.1883(4) 0.46767(17) 0.0200(8) Uani 1 1 d . . . F8 F 0.6051(3) 0.1825(3) 0.18918(18) 0.0177(7) Uani 1 1 d . . . F9 F 0.6924(3) 0.4170(4) 0.11829(18) 0.0201(7) Uani 1 1 d . . . F10 F 0.7407(3) 0.4171(4) 0.25300(19) 0.0276(8) Uani 1 1 d . . . F11 F 0.5155(3) 0.4219(4) 0.25556(17) 0.0219(8) Uani 1 1 d . . . F12 F -0.0364(3) 0.4061(4) 0.22369(17) 0.0154(7) Uani 1 1 d . . . F13 F -0.0774(3) 0.4721(4) 0.09205(17) 0.0189(8) Uani 1 1 d . . . F14 F 0.0381(3) 0.1885(4) 0.14929(17) 0.0167(8) Uani 1 1 d . . . F15 F 0.2144(3) 0.3756(4) 0.23846(18) 0.0247(9) Uani 1 1 d . . . F16 F 0.5983(3) 0.9395(4) -0.03640(17) 0.0209(8) Uani 1 1 d . . . O1 O 0.3308(5) 1.1260(6) 0.1700(3) 0.0170(10) Uani 1 1 d . . . H01 H 0.334(8) 1.130(9) 0.200(4) 0.03(3) Uiso 1 1 d . . . O2 O 0.4771(5) 0.7116(6) 0.0282(3) 0.0214(11) Uani 1 1 d . . . H02 H 0.496(9) 0.733(11) 0.007(5) 0.07(4) Uiso 1 1 d . . . O3 O 0.0495(4) 0.7207(5) 0.0298(2) 0.0207(10) Uani 1 1 d . . . H03 H 0.006(9) 0.680(11) 0.044(5) 0.10(4) Uiso 1 1 d . . . O4 O 0.4461(4) 0.4225(5) 0.1119(2) 0.0181(9) Uani 1 1 d . . . O5 O 0.1631(4) 0.4248(5) 0.0991(2) 0.0162(9) Uani 1 1 d . . . O6 O 0.8434(4) 0.9260(5) -0.03479(19) 0.0146(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0105(3) 0.0084(2) 0.0119(3) -0.0003(2) 0.00308(19) -0.0001(2) Sr2 0.0091(3) 0.0089(2) 0.0150(3) 0.0004(2) 0.0020(2) 0.0001(2) Sr3 0.0124(3) 0.0075(2) 0.0129(3) -0.0012(2) 0.0026(2) -0.0006(2) Sr4 0.0117(3) 0.0119(2) 0.0125(3) 0.0001(2) 0.0028(2) -0.0007(2) Sr5 0.0118(3) 0.0111(3) 0.0128(3) -0.0001(2) 0.0031(2) -0.0004(2) V1 0.0104(5) 0.0068(4) 0.0116(5) 0.0006(4) 0.0019(4) 0.0004(4) V2 0.0095(5) 0.0079(4) 0.0164(5) -0.0012(4) 0.0030(4) 0.0006(4) V3 0.0164(5) 0.0082(4) 0.0101(5) 0.0010(4) 0.0016(4) 0.0000(4) F1 0.0129(18) 0.0096(17) 0.0224(18) -0.0049(14) 0.0033(14) -0.0033(13) F2 0.0170(19) 0.0225(18) 0.0191(18) -0.0059(16) 0.0119(15) -0.0061(16) F3 0.0176(19) 0.0067(14) 0.0228(19) -0.0007(14) 0.0044(15) -0.0007(13) F4 0.0137(19) 0.0118(16) 0.0192(19) -0.0028(14) 0.0037(15) -0.0033(14) F5 0.0098(17) 0.0180(17) 0.0131(16) 0.0021(14) -0.0034(13) -0.0005(14) F6 0.032(2) 0.0048(15) 0.0151(18) 0.0023(13) 0.0079(16) 0.0006(15) F7 0.028(2) 0.0088(16) 0.022(2) 0.0001(14) 0.0044(16) -0.0012(14) F8 0.018(2) 0.0068(15) 0.026(2) -0.0008(14) 0.0021(15) 0.0014(13) F9 0.0156(18) 0.0221(18) 0.0258(19) -0.0074(17) 0.0110(15) -0.0042(16) F10 0.0136(19) 0.037(2) 0.023(2) -0.0095(18) -0.0101(14) 0.0036(18) F11 0.026(2) 0.0263(19) 0.0157(18) -0.0010(16) 0.0098(15) -0.0054(17) F12 0.0184(18) 0.0151(16) 0.0157(17) 0.0000(15) 0.0098(14) -0.0023(15) F13 0.0121(19) 0.0255(19) 0.0159(18) -0.0045(15) -0.0015(15) 0.0048(15) F14 0.017(2) 0.0091(16) 0.027(2) -0.0008(14) 0.0100(16) -0.0021(14) F15 0.024(2) 0.024(2) 0.021(2) -0.0021(15) -0.0029(17) 0.0046(16) F16 0.021(2) 0.021(2) 0.0176(18) 0.0003(15) 0.0008(15) -0.0018(15) O1 0.016(2) 0.021(2) 0.015(3) -0.0033(19) 0.005(2) -0.0016(17) O2 0.016(3) 0.026(3) 0.022(3) -0.001(2) 0.006(2) -0.0053(19) O3 0.017(2) 0.020(3) 0.025(3) 0.0027(19) 0.007(2) 0.0011(19) O4 0.015(2) 0.018(2) 0.017(2) 0.0028(18) -0.0019(17) 0.0027(19) O5 0.016(2) 0.014(2) 0.022(2) 0.0031(18) 0.0098(18) -0.0004(18) O6 0.019(2) 0.013(2) 0.014(2) 0.0020(17) 0.0087(17) 0.0074(18) _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.255 _refine_diff_density_min -1.079 _refine_diff_density_rms 0.215