Mechanistic insight of KBiQ<sub>2</sub> (Q = S, Se) using panoramic synthesis towards synthesis-by-design.
McClain, Rebecca; Malliakas, Christos D.; Shen, Jiahong; He, Jiangang; Wolverton, Chris; González, Gabriela B; Kanatzidis, Mercouri G.; Chemical science 12 (2020) 1378–1391; doi:10.1039/d0sc04562d

data_1559618
_publ_section_title
;
 Mechanistic insight of KBiQ<sub>2</sub> (Q = S, Se) using panoramic
 synthesis towards synthesis-by-design.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1378
_journal_page_last               1391
_journal_paper_doi               10.1039/d0sc04562d
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'Bi K Se2'
_chemical_formula_weight         406
_chemical_name_systematic        KBiSe2
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.264423(14)
_cell_length_b                   4.264423(14)
_cell_length_c                   23.02901(14)
_cell_measurement_temperature    298
_cell_volume                     362.682(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'APS 11-BM-B'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41283
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    12.726
_exptl_crystal_density_diffrn    5.5766
_exptl_crystal_description       'grey powder'
_exptl_crystal_F_000             510
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        27.581
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        27124
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        27.581
_pd_proc_2theta_range_min        0.5
_pd_proc_ls_background_function  '11 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1383
_pd_proc_ls_prof_wR_expected     0.1609
_pd_proc_ls_prof_wR_factor       0.1762
_refine_diff_density_max         1.04
_refine_diff_density_min         -3.45
_refine_ls_goodness_of_fit_all   1.10
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.0548
_refine_ls_shift/su_mean         0.0033
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0287
_refine_ls_wR_factor_gt          0.0287
_cod_data_source_file            d0sc04562d2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
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/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559616--1559618.cif.

 Adding full bibliography for 1559616--1559618.cif.
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K1 Bi1 Se2'
_cod_database_code               1559618