#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/90/2009001.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_2009001 loop_ _publ_author_name 'L\'evy, David' 'Barbier, Jacques' _publ_section_title ; Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~ and Mg~3~Y~2~Ge~3~O~12~ ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1611 _journal_page_last 1614 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'Ca3 Y2 Ge3 O12' _chemical_formula_sum 'Ca3 Ge3 O12 Y2' _chemical_formula_weight 707.83 _chemical_name_common Garnet _chemical_name_systematic ; ? ; _space_group_IT_number 230 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-I 4bd 2c 3' _symmetry_space_group_name_H-M 'I a -3 d' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 12.8059(8) _cell_length_b 12.8059(8) _cell_length_c 12.8059(8) _cell_measurement_reflns_used 1467 _cell_measurement_temperature 299(2) _cell_measurement_theta_max 28.83 _cell_measurement_theta_min 3.90 _cell_volume 2100.1(2) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1990b)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)' _diffrn_ambient_temperature 299(2) _diffrn_detector_area_resol_mean 819.2 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'Siemens SMART 1K CCD area detector + Siemens P4' _diffrn_measurement_method 'area detector' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_av_sigmaI/netI 0.023 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 4744 _diffrn_reflns_theta_full 28.83 _diffrn_reflns_theta_max 28.83 _diffrn_reflns_theta_min 3.90 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 20.952 _exptl_absorpt_correction_T_max 0.4871 _exptl_absorpt_correction_T_min 0.2886 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.478 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2640 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.887 _refine_diff_density_min -1.165 _refine_ls_extinction_coef 0.00066(11) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.179 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 18 _refine_ls_number_reflns 234 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.179 _refine_ls_R_factor_all 0.050 _refine_ls_R_factor_gt 0.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+22.9720P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.087 _reflns_number_total 234 _[local]_cod_data_source_file br1247.cif _[local]_cod_data_source_block Ca3Y2Ge3O12 _[local]_cod_cif_authors_sg_H-M I_a_-3_d _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'NO' changed to 'no' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (14 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ===================================================================== The _atom_site_fract_y coordinate of the O atom was corrected to 0.0567 (from the original 0.1567) after consulting the accompanying paper (which contains the 0.0567 value) and getting confirmation from the corresponding author: > From: barbier@............. > Date: 12/07/2011 08:33 PM > > Dear Dr. Grazulis, > > In reply to your email, I can confirm that it is indeed a mistake in > the CIF file of structure II where the oxygen atom y-coordinate is > reported incorrectly. There may have been a modification of the CIF > file requested /.../ at the time of publication and errors > may have been introduced in the CIF at that stage. /.../ > > With best wishes, > > J. Barbier Sauliu Gra\