#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/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 σ(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
