#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010608.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010608 loop_ _publ_author_name 'Hoch, Constantin' 'R\"ohr, Caroline' _publ_section_title ; Rubidium stannate(IV), Rb~4~SnO~4~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 136 _journal_page_last 137 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'O4 Rb4 Sn' _chemical_formula_weight 524.57 _chemical_name_systematic ; tetrarubidiumtetraoxatin(IV) ; _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 SHELXL97 _cell_angle_alpha 71.72(3) _cell_angle_beta 79.48(2) _cell_angle_gamma 66.64(2) _cell_formula_units_Z 2 _cell_length_a 6.773(2) _cell_length_b 6.776(3) _cell_length_c 10.122(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 21.4 _cell_measurement_theta_min 7.3 _cell_volume 404.0(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'HELENA (Spek, 1993)' _computing_molecular_graphics 'ORTEP (Johnson, 1968) and DRAWxtl (Finger & Kroeker, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .992 _diffrn_measured_fraction_theta_max .992 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _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 .71070 _diffrn_reflns_av_R_equivalents .049 _diffrn_reflns_av_sigmaI/netI .045 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1710 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26 _diffrn_reflns_theta_min 5.20 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 27.047 _exptl_absorpt_correction_T_max .339 _exptl_absorpt_correction_T_min .109 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 4.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 460 _exptl_crystal_size_max .10 _exptl_crystal_size_mid .07 _exptl_crystal_size_min .04 _refine_diff_density_max 4.132 _refine_diff_density_min -4.368 _refine_ls_extinction_coef .0139(17) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 1575 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.101 _refine_ls_R_factor_all .087 _refine_ls_R_factor_gt .056 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1006P)^2^+1.5556P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .150 _reflns_number_total 1575 _[local]_cod_data_source_file br1266.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'Rb4 Sn O4' _cod_original_cell_volume 404.0(2) _cod_database_code 2010608 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sn .27370(12) .15660(13) .24574(8) .0127(3) Uani d . 1 . . Sn O1 .0399(13) .3022(14) .3713(10) .0212(19) Uani d . 1 . . O O2 .4593(13) .3337(15) .1882(9) .0206(19) Uani d . 1 . . O O3 .4475(15) -.1437(14) .3495(10) .025(2) Uani d . 1 . . O O4 .1293(18) .158(2) .0971(11) .038(3) Uani d . 1 . . O Rb1 -.2378(2) .2392(2) -.03146(14) .0250(4) Uani d . 1 . . Rb Rb2 .27554(19) .5094(2) .44200(13) .0195(4) Uani d . 1 . . Rb Rb3 -.2156(2) .0329(2) .37954(14) .0233(4) Uani d . 1 . . Rb Rb4 -.2620(2) -.4067(2) .16385(14) .0260(4) Uani d . 1 . . Rb loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn .0129(5) .0105(5) .0159(5) -.0067(3) -.0009(3) -.0018(3) O1 .014(4) .017(4) .032(5) -.002(4) -.003(4) -.009(4) O2 .015(4) .019(4) .028(5) -.010(4) .006(4) -.005(4) O3 .029(5) .011(4) .032(5) -.010(4) .004(4) -.004(4) O4 .044(6) .052(7) .030(6) -.025(6) -.006(5) -.014(5) Rb1 .0229(7) .0199(7) .0283(8) -.0026(5) -.0054(6) -.0057(5) Rb2 .0197(6) .0196(7) .0243(7) -.0117(5) .0020(5) -.0089(5) Rb3 .0234(7) .0215(7) .0261(7) -.0124(5) -.0076(5) .0013(5) Rb4 .0263(7) .0258(7) .0279(8) -.0133(6) -.0043(6) -.0033(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn O4 . 1.934(10) y Sn O3 . 1.959(9) y Sn O2 . 1.962(8) y Sn O1 . 1.977(9) y Rb1 O4 2 2.758(11) y Rb1 O2 2_565 2.773(9) y Rb1 O2 1_455 2.783(8) y Rb1 O4 . 2.797(11) y Rb2 O1 2_566 2.764(9) y Rb2 O1 . 2.802(8) y Rb2 O3 1_565 2.855(9) y Rb2 O3 2_656 2.932(10) y Rb2 O2 . 3.024(9) y Rb3 O2 1_455 2.877(9) y Rb3 O1 2_556 2.880(9) y Rb3 O1 . 2.947(8) y Rb3 O3 2_556 3.056(9) y Rb3 O3 1_455 3.063(9) y Rb4 O4 2 2.858(11) y Rb4 O1 1_545 2.873(9) y Rb4 O3 1_455 2.924(9) y Rb4 O2 1_445 2.985(9) y Rb4 O4 1_545 3.252(12) y loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rb Rb -.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O4 Sn O3 113.4(4) y O4 Sn O2 115.1(4) y O3 Sn O2 107.3(4) y O4 Sn O1 105.1(4) y O3 Sn O1 109.8(4) y O2 Sn O1 105.7(3) y _cod_database_fobs_code 2010608