New layered chromium chalcogenides CsLiCrSe2, RbLiCrS2 and CsLiCrS2: structure and properties
Sun, Xiaoning; Song, Yangpeng; Deng, Jun; Jin, Shifeng; Chen, Xiaolong; Dalton Transactions  (2019) –; doi:10.1039/C9DT03657A

data_7701846
_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 \q/2\q 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