#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311892.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_4311892
loop_
_publ_author_name
'Jordi Cabana'
'Christopher D. Ling'
'Judith Oró-Solé'
'Damien Gautier'
'Gerard Tobías'
'Stefan Adams'
'Enric Canadell'
'M. Rosa Palacín'
_publ_section_title
;
 Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure,
 Order, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7050
_journal_page_last               7060
_journal_paper_doi               10.1021/ic049138z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cr2 Li14 N8 O'
_chemical_name_systematic        ' ?'
_space_group_IT_number           147
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            1
_cell_length_a                   5.833576(4)
_cell_length_b                   5.833576(4)
_cell_length_c                   8.283003(2)
_cell_volume                     244.1115(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.41782
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.10007
_pd_meas_2theta_range_max        154.21970
_pd_meas_2theta_range_min        0.71680
_pd_meas_number_of_points        1536
_pd_proc_2theta_range_inc        0.1001
_pd_proc_2theta_range_max        154.0152
_pd_proc_2theta_range_min        0.5123
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.7901
_pd_proc_ls_prof_wR_expected     2.3338
_pd_proc_ls_prof_wR_factor       4.2104
_pd_proc_wavelength              2.417820
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     35
_refine_ls_number_reflns         98
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1191
_cod_data_source_file            ic049138zsi20040701_074426_1.cif
_cod_data_source_block           Li14Cr2N8O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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        244.11(3)
_cod_original_formula_sum        'Li14 Cr2 N8 O'
_cod_database_code               4311892
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       9.1310
_pd_proc_ls_prof_cwr_factor      9.4380
_pd_proc_ls_prof_chi2            16.3546
_pd_proc_ls_prof_echi2           17.8212
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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
Cr1 0.33330 0.66670 0.260(3) 0.00000 1.00000 Uiso CR
N1 0.0616(6) 0.6916(7) 0.1649(6) 0.00000 1.00001 Uiso N
N2 0.33330 0.66670 0.4621(11) 0.00000 1.00000 Uiso N
O1 0.00000 0.00000 0.50000 0.00000 1.00003 Uiso O
Li1 0.945(4) 0.307(4) 0.091(2) 0.00000 1.00001 Uiso LI
Li2 0.408(4) 0.368(5) 0.413(2) 0.00000 1.00001 Uiso LI
Li3 0.00000 0.00000 0.251(10) 0.00000 1.00000 Uiso LI
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
CR 0.36350 V.F._Sears_Neutron_News_3_26_(1992)
N 0.93600 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
LI -0.19000 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
