#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:52:10 +0100 (vie 08 de nov de 2019) $
#$Revision: 225380 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/18/7701846.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_7701846
loop_
_publ_author_name
'Sun, Xiaoning'
'Song, Yangpeng'
'Deng, Jun'
'Jin, Shifeng'
'Chen, Xiaolong'
_publ_section_title
;
 New layered chromium chalcogenides CsLiCrSe2, RbLiCrS2 and CsLiCrS2:
 structure and properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03657A
_journal_year                    2019
_chemical_formula_moiety         'Cr Li Se2, Cs'
_chemical_formula_sum            'Cr Cs Li Se2'
_chemical_formula_weight         349.77
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.4185(2)
_cell_length_b                   4.4185(2)
_cell_length_c                   13.8002(7)
_cell_measurement_temperature    298
_cell_volume                     269.42(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'proportional counter'
_diffrn_detector_type            'PW11/20 proportional counter'
_diffrn_measurement_device_type  'Panalytical Xpert Pro'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.312
_exptl_crystal_description       powder
_exptl_crystal_preparation       'Magnetic properties'
_pd_char_colour                  dark_grey
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016714
_pd_meas_2theta_range_max        119.99120
_pd_meas_2theta_range_min        10.11462
_pd_meas_number_of_points        6576
_pd_meas_scan_method             cont
_pd_prep_temperature             923
_pd_proc_2theta_range_inc        0.016714
_pd_proc_2theta_range_max        119.9547
_pd_proc_2theta_range_min        10.0782
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        5.7988
_pd_proc_ls_prof_wR_expected     4.4492
_pd_proc_ls_prof_wR_factor       7.3444
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_number_parameters     17
_refine_ls_number_reflns         170
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.8885
_refine_ls_shift/su_max          0.000
_cod_data_source_file            c9dt03657a2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        269.43(2)
_cod_database_code               7701846
_pd_proc_ls_prof_cr_factor       29.1096
_pd_proc_ls_prof_cwr_factor      21.3430
_pd_proc_ls_prof_cwr_expected    12.9296
_pd_proc_ls_prof_chi2            2.7248
_pd_proc_ls_prof_echi2           2.6724
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 y,x,z
7 x,-y,z
8 -y,-x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 -y,-x,-z
15 -x,y,-z
16 y,x,-z
17 x+1/2,y+1/2,z+1/2
18 -y+1/2,x+1/2,z+1/2
19 -x+1/2,-y+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,z+1/2
22 y+1/2,x+1/2,z+1/2
23 x+1/2,-y+1/2,z+1/2
24 -y+1/2,-x+1/2,z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 y+1/2,-x+1/2,-z+1/2
27 x+1/2,y+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,-z+1/2
30 -y+1/2,-x+1/2,-z+1/2
31 -x+1/2,y+1/2,-z+1/2
32 y+1/2,x+1/2,-z+1/2
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
Cs 0.00000 0.00000 0.00000 0.0254(11) 1.00000 Uiso Cs
Li 0.00000 0.50000 0.25000 0.055(3) 0.50000 Uiso Li
Cr 0.00000 0.50000 0.25000 0.055(3) 0.50000 Uiso Cr
Se 0.00000 0.00000 0.34190(19) 0.0214(11) 1.00000 Uiso Se
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
cs 20.38920 3.56900 19.10620 0.31070 10.66200 24.38790 1.49530 213.90399
3.33520 -0.7457 7.9052
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
li 1.12820 3.95460 0.75080 1.05240 0.61750 85.39050 0.46530 168.26100 0.03770
0.0008 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cr 10.64060 6.10380 7.35370 0.39200 3.32400 20.26260 1.49220 98.73990 1.18320
-0.1635 2.4439
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
se 17.00060 2.40980 5.81960 0.27260 3.97310 15.23720 4.35430 43.81630 2.84090
-0.7943 1.1372
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
_geom_angle_publ_flag
Se Cr Se 29 104.35(5) no
Se Cr Se 1_565 120.28(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr Se . 2.547(1) yes
Cr Se 1_565 2.547(1) yes
Cr Se 29_455 2.547(1) yes
Cr Se 29 2.547(1) yes
