#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/05/2300504.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_2300504 loop_ _publ_author_name 'Gemmi, Mauro' 'La Placa, Maria G. I.' 'Galanis, Athanassios S.' 'Rauch, Edgar F.' 'Nicolopoulos, Stavros' _publ_section_title ; Fast electron diffraction tomography ; _journal_coeditor_code KS5462SUP1 _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first ; ; _journal_paper_doi 10.1107/S1600576715004604 _journal_volume 48 _journal_year 2015 _chemical_formula_structural 'Mg (Mo O4)' _chemical_formula_sum 'Mg Mo O4' _chemical_formula_weight 184.24 _chemical_name_systematic ; Magnesium Molybdate ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _audit_creation_date 2014/11/24 _cell_angle_alpha 90.000 _cell_angle_beta 105.900 _cell_angle_gamma 90.000 _cell_formula_units_Z 8 _cell_length_a 10.157 _cell_length_b 9.246 _cell_length_c 7.030 _cell_measurement_reflns_used 1608 _cell_measurement_temperature 293 _cell_measurement_theta_max 0.00 _cell_measurement_theta_min 0.00 _cell_measurement_wavelength 0.03350 _cell_volume 634.940 _computing_structure_solution ' SIR2011 (Burla et al., 2011)' _diffrn_ambient_temperature 293 _diffrn_radiation_probe electron _diffrn_radiation_wavelength 0.03350 _reflns_d_resolution_high 0.730 _reflns_d_resolution_low 6.737 _reflns_limit_h_max 13 _reflns_limit_h_min 0 _reflns_limit_k_max 12 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min -9 _reflns_number_gt 711 _reflns_number_total 711 _reflns_threshold_expression ' F >3.0 \s(F) ' _cod_data_source_file ks5462sup1.cf _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (9 times). Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius ; _cod_original_cell_volume 634.6 _cod_original_sg_symbol_H-M 'C 2/m' _cod_original_formula_sum 'Mg1 Mo1 O4' _cod_database_code 2300504 _cod_database_fobs_code 2300504 #BEGIN Tags that were not found in dictionaries: _publcif_datablock.id {32b45e52-05a3-4f64-8f85-e255554c055a} _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n #END Tags that were not found in dictionaries 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 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol _atom_site_symmetry_multiplicity Mo1 0.0000 0.2534 0.5000 1.000 0.00746 Uiso Mo 4 Mo2 -0.2712 0.0000 0.0953 1.000 0.00707 Uiso Mo 4 Mg1 0.0000 0.8234 0.0000 1.000 0.00777 Uiso Mg 4 Mg2 0.1986 0.0000 0.3593 1.000 0.00008 Uiso Mg 4 O1 0.5387 0.6513 0.3036 1.000 0.00324 Uiso O 8 O2 -0.8691 0.6518 0.0225 1.000 0.00953 Uiso O 8 O3 -0.8658 0.3573 0.6113 1.000 0.01570 Uiso O 8 O4 0.6393 0.5000 0.0383 1.000 0.00178 Uiso O 4 O5 0.2003 0.0000 0.6318 1.000 0.00760 Uiso O 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O ' 32 'Oxygen ' 0.0106 0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Mg ' 8 'Magnesium ' 0.0486 0.0363 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Mo ' 8 'Molybdenum ' -1.6832 0.6857 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' #BEGIN Loops that were not found in dictionaries: loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {59f04108-e8b7-4279-8aa5-0addd28512e4} ? ? ? {32b45e52-05a3-4f64-8f85-e255554c055a} y y y #END Loops that were not found in dictionaries