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_1559616
_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 K3 S3'
_chemical_formula_weight         422.5
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.44906(12)
_cell_length_b                   9.44906(12)
_cell_length_c                   9.44906(12)
_cell_measurement_temperature    298
_cell_volume                     843.657(19)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'STOE Stadi P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   Cu
_exptl_absorpt_coefficient_mu    60.552
_exptl_crystal_density_diffrn    3.326
_exptl_crystal_description       powder
_exptl_crystal_F_000             268
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        124.680
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        8113
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        124.68
_pd_proc_2theta_range_min        7.515
_pd_proc_ls_background_function  '17 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0792
_pd_proc_ls_prof_wR_expected     0.0779
_pd_proc_ls_prof_wR_factor       0.1194
_refine_diff_density_max         2.33
_refine_diff_density_min         -4.72
_refine_ls_goodness_of_fit_all   1.53
_refine_ls_number_constraints    4
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.0485
_refine_ls_shift/su_mean         0.0044
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_gt          0.0832
_cod_data_source_file            d0sc04562d2.cif
_cod_data_source_block           I
_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_cell_volume        843.656(19)
_cod_original_sg_symbol_Hall     'P 2ac;2ab;3'
_cod_original_formula_sum        'K3 Bi S3'
_cod_database_code               1559616