#------------------------------------------------------------------------------ #$Date: 2015-04-01 15:14:51 +0100 (Wed, 01 Apr 2015) $ #$Revision: 134573 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200813.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_2200813 loop_ _publ_author_name 'Dabkowska, Hanna A.' 'Gaulin, Bruce D.' 'Dabkowski, Antoni' 'Luke, Graeme M.' 'Britten, James F.' _publ_section_title ; Ytterbium cobalt gallium oxide, YbCoGaO~4~, as grown by the floating zone technique ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i1 _journal_page_last i2 _journal_paper_doi 10.1107/S1600536801020062 _journal_volume 58 _journal_year 2002 _chemical_formula_analytical 'Co1.02 Ga0.93 O4 Yb' _chemical_formula_iupac 'Yb Co Ga O4' _chemical_formula_structural 'Yb Co Ga O4' _chemical_formula_sum 'Co Ga O4 Yb' _chemical_formula_weight 365.69 _chemical_melting_point 1750 _chemical_name_common 'Ytterbium Cobalt Gallium Oxide' _chemical_name_systematic ; ? ; _space_group_IT_number 166 _symmetry_cell_setting rhombohedral _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 3.41650(10) _cell_length_b 3.41650(10) _cell_length_c 25.1220(10) _cell_measurement_reflns_used 1391 _cell_measurement_temperature 299(2) _cell_measurement_theta_max 36.16 _cell_measurement_theta_min 2.43 _cell_volume 253.950(15) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1997)' _computing_data_reduction 'SAINT (Bruker, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997b)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 299(2) _diffrn_measured_fraction_theta_full .954 _diffrn_measured_fraction_theta_max .954 _diffrn_measurement_device_type CCD _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0474 _diffrn_reflns_av_sigmaI/netI .0290 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 1932 _diffrn_reflns_theta_full 36.15 _diffrn_reflns_theta_max 36.15 _diffrn_reflns_theta_min 2.43 _diffrn_standards_decay_% .00 _exptl_absorpt_coefficient_mu 39.976 _exptl_absorpt_correction_T_max .1422 _exptl_absorpt_correction_T_min .0232 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 7.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 480 _exptl_crystal_size_max .22 _exptl_crystal_size_mid .16 _exptl_crystal_size_min .01 _refine_diff_density_max 2.936 _refine_diff_density_min -2.884 _refine_ls_extinction_coef .049(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 187 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.158 _refine_ls_R_factor_all .0288 _refine_ls_R_factor_gt .0269 _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^)+(0.0345P)^2^+4.4469P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .0616 _refine_ls_wR_factor_ref .0618 _reflns_number_gt 178 _reflns_number_total 187 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br6029.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'R -3 m' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value '1750 K' was changed to '1750' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '1750 K' was changed to '1750' - the value should be numeric and without a unit designator. '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' tag value 'Rombohedral' was replaced with 'rhombohedral' value as specified in the replacement file '/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 253.95(2) _cod_database_code 2200813 _cod_database_fobs_code 2200813 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 Yb1 .0000 .0000 .0048(3) .0037(10) Uani d SP .50 . . Yb Co1 .0000 .0000 .21469(4) .0028(3) Uani d SP .50 . . Co Ga1 .0000 .0000 .21469(4) .0028(3) Uani d SP .50 . . Ga O1 .0000 .0000 .2913(3) .0058(11) Uani d S 1 . . O O2 .0000 .0000 .1293(4) .0133(14) Uani d S 1 . . O 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 Yb1 .0006(3) .0006(3) .010(3) .00032(13) .000 .000 Co1 .0033(3) .0033(3) .0020(6) .00164(16) .000 .000 Ga1 .0033(3) .0033(3) .0020(6) .00164(16) .000 .000 O1 .0069(15) .0069(15) .003(3) .0035(7) .000 .000 O2 .0131(19) .0131(19) .014(4) .0065(10) .000 .000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga .2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -.3850 5.5486 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Yb1 O1 25 25_445 103.0(3) O1 Yb1 O1 25 13_444 174.5(4) O1 Yb1 O1 25_455 13_444 80.3(2) O1 Yb1 O1 13_444 13_554 96.1(3) O1 Co1 O2 . 25 97.8(3) O2 Co1 O2 25_445 25 118.21(12) O1 Co1 O2 . . 180.0000(10) O2 Co1 O2 25 . 82.2(3) O1 Co1 Yb1 . 25 34.60(8) Co1 O1 Yb1 . 25 115.3(2) Yb1 O1 Yb1 25 25_445 103.0(3) Co1 O1 Yb1 . 7 120.8(3) Yb1 O1 Yb1 25 7 5.5(4) Yb1 O1 Yb1 25_445 7 99.7(2) Yb1 O1 Yb1 7 7_445 96.1(3) Co1 O2 Co1 25_445 25 118.21(12) Co1 O2 Co1 25_455 . 97.8(3) 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 Yb1 O1 25 2.182(4) y Yb1 O1 13_444 2.296(6) y Co1 O1 . 1.926(7) y Co1 O2 25 1.9907(12) y Co1 O2 . 2.144(9) y