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_1559617
_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 S2'
_chemical_formula_weight         312.2
_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
;
2020-08-19 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                   4.128802(13)
_cell_length_b                   4.128802(13)
_cell_length_c                   22.09041(12)
_cell_measurement_temperature    293
_cell_volume                     326.124(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'APS 11-BM-B'
_diffrn_measurement_device_type  'APS 11-BM-B'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.45777
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    13.575
_exptl_crystal_density_diffrn    4.7689
_exptl_crystal_description       'grey powder'
_exptl_crystal_F_000             402
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        29.997
_pd_meas_2theta_range_min        2.004
_pd_meas_number_of_points        28038
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        29.997
_pd_proc_2theta_range_min        2.004
_pd_proc_ls_background_function  '10 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1316
_pd_proc_ls_prof_wR_expected     0.1374
_pd_proc_ls_prof_wR_factor       0.1694
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.73
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_number_constraints    0
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0353
_refine_ls_shift/su_mean         0.0028
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0249
_refine_ls_wR_factor_gt          0.0249
_cod_data_source_file            d0sc04562d2.cif
_cod_data_source_block           I_CCDC1
_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_Hall     '-R 3;-2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K Bi S2'
_cod_database_code               1559617