#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/06/7200686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200686
loop_
_publ_author_name
'Verbraeken, Maarten C.'
'Suard, Emmanuelle'
'Irvine, John T. S.'
_publ_section_title
;
 Structural and electrical properties of calcium and strontium hydrides
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2766
_journal_paper_doi               10.1039/b820173k
_journal_volume                  19
_journal_year                    2009
_chemical_formula_structural     CaO
_chemical_formula_sum            'Ca O'
_chemical_formula_weight         56.08
_chemical_name_common            'Calcium oxide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.81072(13)
_cell_length_b                   4.81072(13)
_cell_length_c                   4.81072(13)
_cell_measurement_temperature    298
_cell_volume                     111.335(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.90946
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D1A, ILL Grenoble'
_pd_instr_location               'ILL, Grenoble'
_pd_meas_2theta_range_inc        0.050016
_pd_meas_2theta_range_max        157.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.050016
_pd_proc_2theta_range_max        158.8536
_pd_proc_2theta_range_min        0.9036
_pd_proc_info_excluded_regions   '0.00 - 5.00'
_pd_proc_ls_background_function
'linear interpolation between a set of background points'
_pd_proc_ls_profile_function     pseudo-voigt
_pd_proc_ls_prof_R_factor        4.2408
_pd_proc_ls_prof_wR_expected     3.6973
_pd_proc_ls_prof_wR_factor       5.1693
_pd_proc_wavelength              1.909458
_refine_ls_number_parameters     30
_refine_ls_number_reflns         9
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.9871
_cod_data_source_file            b820173k.txt
_cod_data_source_block           CaO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        111.334(5)
_cod_original_sg_symbol_H-M      'F M 3 M'
_cod_original_formula_sum        'Ca1 O1'
_cod_database_code               7200686
_pd_proc_ls_prof_cr_factor       11.4607
_pd_proc_ls_prof_cwr_factor      10.1113
_pd_proc_ls_prof_cwr_expected    7.2321
_pd_proc_ls_prof_chi2            1.9547
_pd_proc_ls_prof_echi2           2.1563
loop_
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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
_atom_site_adp_type
_atom_site_type_symbol
Ca 0.00000 0.00000 0.00000 0.003(3) 1.00000 Uiso CA
O 0.50000 0.50000 0.50000 0.005(3) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
CA 0.47000 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ca O 2.40536(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 5254016
