Robust Narrow-Gap Semiconducting Behavior in Square-Net La3Cd2As6
Piva, Mario M.; Rahn, Marein C.; Thomas, Sean M.; Scott, Brian L.; Pagliuso, Pascoal G.; Thompson, Joe D.; Schoop, Leslie M.; Ronning, Filip; Rosa, Priscila F. S.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00797

data_4003944
_publ_section_title
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 Robust Narrow-Gap Semiconducting Behavior in Square-Net La3Cd2As6
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_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00797
_journal_year                    2021
_chemical_formula_sum            'As6 Cd2 La3'
_chemical_formula_weight         1091.1
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_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-C 2y'
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_cell_measurement_reflns_used    99
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.35
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_cell_volume                     1076.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_min         1.91
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.778
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    6.7338
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
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_refine_ls_shift/su_max          0.0094
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                584
_reflns_number_total             2085
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c00797_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               4003944