#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012968.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_2012968 loop_ _publ_author_name 'Juarez-Arellano, Erick-Adrian' 'Rosales, Ivonne' 'Bucio, Lauro' 'Orozco, Eligio' _publ_section_title ; In~1.08~Gd~0.92~Ge~2~O~7~: a new member of the thortveitite family ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i135 _journal_page_last i137 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'In1.08 Gd0.92 Ge2 O7' _chemical_formula_structural 'In1.08 Gd0.92 Ge2 O7' _chemical_formula_sum 'Gd0.92 Ge2 In1.08 O7' _chemical_formula_weight 525.90 _chemical_name_common '\g indium gadolinium digermanate' _chemical_name_systematic ; Indium gadolinium digermanium heptaoxide ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 101.525(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.8713(4) _cell_length_b 8.8805(5) _cell_length_c 4.8976(3) _cell_measurement_temperature 295 _cell_volume 292.83(3) _computing_cell_refinement 'DICVOL91 (Boultif & Louer, 1991)' _computing_data_collection 'DIFFRAC/AT (Siemens, 1993)' _computing_data_reduction 'Please provide missing information' _computing_molecular_graphics 'ATOMS (Dowty, 1994)' _computing_publication_material ATOMS _computing_structure_refinement 'FULLPROF (Wiles & Young, 1981)' _computing_structure_solution 'Please provide missing information' _diffrn_ambient_temperature 295 _diffrn_measurement_device_type 'Siemens D5000' _diffrn_radiation_monochromator graphite _exptl_crystal_density_diffrn 5.964 _exptl_crystal_density_method 'not measured' _refine_ls_goodness_of_fit_all 1.68 _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 31 _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file br1375.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_database_code 2012968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,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_occupancy In 0.00000 0.30330(10) 0.00000 0.0057(6) 0.54(2) Gd 0.00000 0.30330(10) 0.00000 0.0057(6) 0.46(2) Ge 0.2284(3) 0.00000 0.4143(4) 0.0130(10) 1.0 O1 0.00000 0.00000 0.50000 0.014(2) 1.0 O2 0.3880(10) 0.00000 0.727(2) 0.014(2) 1.0 O3 0.2394(9) 0.1596(7) 0.2280(10) 0.014(2) 1.0 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 _atom_site_aniso_type_symbol ? ? ? ? ? ? ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Gd O2 . 5_454 2.239(6) yes Gd O3 . 1_555 2.202(6) yes Gd O3 . 7_555 2.316(6) yes Ge O1 . 1_555 1.703(2) yes Ge O2 . 1_555 1.698(9) yes Ge O3 . 1_555 1.695(6) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In In -0.1260 5.0450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -9.2420 11.9460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge -1.1630 0.8860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0470 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.54056 CuK\a~2~ 1.544 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 _geom_angle_publ_flag O2 Gd O2 5_454 6_556 77.5(5) n O2 Gd O3 5_454 1_555 152.5(5) n O2 Gd O3 5_454 2_555 91.0(3) n O2 Gd O3 5_454 7_555 78.9(4) n O2 Gd O3 5_454 8_455 88.4(4) n O3 Gd O3 1_555 2_555 109.1(4) n O3 Gd O3 1_555 7_555 75.9(3) n O3 Gd O3 1_555 8_455 114.1(4) n O3 Gd O3 7_555 8_455 163.7(5) n O1 Ge O2 1_555 1_555 103.9(6) yes O1 Ge O3 1_555 1_555 106.0(4) yes O2 Ge O3 1_555 1_555 113.3(2) yes O3 Ge O3 1_555 4_555 113.5(6) yes _cod_database_fobs_code 2012968 _journal_paper_doi 10.1107/S0108270102013343