#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/78/1517802.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_1517802
loop_
_publ_author_name
'Datchi, F.'
'Mallick, B.'
'Salamat, A.'
'Ninet, S.'
_publ_section_title
;
 Structure of CO2-V at 40.8 GPa, 295 K
;
_journal_name_full               'Physical Review Letters'
_journal_page_first              125701
_journal_volume                  108
_journal_year                    2012
_chemical_formula_iupac          CO2
_chemical_formula_sum            'C O2'
_chemical_formula_weight         44.01
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.5518(5)
_cell_length_b                   3.5518(5)
_cell_length_c                   5.9184(9)
_cell_measurement_temperature    295
_cell_volume                     74.662(19)
_computing_data_collection       Fit2D
_computing_publication_material  publCIF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Endeavour
_diffrn_detector                 'Mar CCD'
_diffrn_detector_type            'Mar CCD'
_diffrn_measurement_device_type  'ESRF ID27'
_diffrn_radiation_type           X-ray
_diffrn_source                   ESRF
_pd_meas_2theta_range_inc        0.018124
_pd_meas_2theta_range_max        22.62100
_pd_meas_2theta_range_min        6.16443
_pd_meas_number_of_points        910
_pd_meas_scan_method             cont
_pd_prep_pressure                40800000
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.018124
_pd_proc_2theta_range_max        22.6177
_pd_proc_2theta_range_min        6.1611
_pd_proc_info_excluded_regions   10<2\q<10.8
_pd_proc_ls_background_function  interpolation
_pd_proc_ls_pref_orient_corr     None
_pd_proc_ls_profile_function
'Thompson-Cox-Hastings pseudo-Voigt * Axial divergence asymmetry'
_pd_proc_ls_prof_R_factor        0.3032
_pd_proc_ls_prof_wR_expected     2.7535
_pd_proc_ls_prof_wR_factor       0.6072
_pd_proc_wavelength              0.373800
_pd_spec_mounting                'diamond anvil cell'
_pd_spec_mount_mode              transmission
_refine_ls_number_parameters     37
_refine_ls_number_reflns         18
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6822
_cod_data_source_file            Datchi-CO2V.cif
_cod_data_source_block           CO2
_cod_depositor_comments
;Title correction

 Author correction
;
_cod_original_cell_volume        74.662(20)
_cod_database_code               1517802
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {52c08fc7-6772-483d-9800-8d70d2a054b7}
_pd_proc_ls_prof_cr_factor       19.3679
_pd_proc_ls_prof_cwr_factor      8.6486
_pd_proc_ls_prof_cwr_expected    39.2175
_pd_proc_ls_prof_chi2            0.0486
_pd_proc_ls_prof_echi2           0.0612
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y+1/2,-z+1/4
y,x+1/2,z+1/4
-x,y+1/2,-z+1/4
-y,-x+1/2,z+1/4
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y,-z+3/4
y+1/2,x,z+3/4
-x+1/2,y,-z+3/4
-y+1/2,-x,z+3/4
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
C 0.00000 0.00000 0.00000 0.011(9) 1.00000 Uiso C
O 0.214(3) 0.25000 0.12500 0.011(6) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00300 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
#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
{52c08fc7-6772-483d-9800-8d70d2a054b7} y y y
loop_
_publcif_info_cif.paper_type
E
#END Loops that were not found in dictionaries