Discovery of chalcogenides structures and compositions using mixed fluxes
Zhou, Xiuquan; Kolluru, Venkata Surya Chaitanya; Xu, Wenqian; Wang, Luqing; Chang, Tieyan; Chen, Yu-Sheng; Yu, Lei; Wen, Jianguo; Chan, Maria K. Y.; Chung, Duck Young; Kanatzidis, Mercouri G.; Nature 612 (2022) 72–77; doi:10.1038/s41586-022-05307-7

data_1568152
_publ_section_title
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 Discovery of chalcogenides structures and compositions using mixed fluxes
;
_journal_issue                   7938
_journal_name_full               Nature
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1038/s41586-022-05307-7
_journal_volume                  612
_journal_year                    2022
_chemical_formula_moiety         'Ba2 Cu2 Na1.23 O1.25 S3'
_chemical_formula_sum            'Ba2 Cu2 Na1.24 O1.25 S3'
_chemical_formula_weight         546.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2022-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.544(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.188(2)
_cell_length_b                   4.2597(5)
_cell_length_c                   17.1110(18)
_cell_measurement_reflns_used    52801
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.854
_cell_measurement_theta_min      2.136
_cell_volume                     1616.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  15-IDD
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         26.927
_diffrn_reflns_theta_min         1.068
_exptl_absorpt_coefficient_mu    15.558
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.490
_exptl_crystal_description       rod
_exptl_crystal_F_000             1933
_refine_diff_density_max         2.874
_refine_diff_density_min         -2.797
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       0.00206(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             7988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            XVIII_Ba2Cu2Na1.23O1.25S3.cif
_cod_data_source_block           XVIII
_cod_database_code               1568152
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'