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_1568161
_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         '1(Ba4 Cu12 Rb6 Se13)'
_chemical_formula_sum            'Ba4 Cu12 Rb6 Se13'
_chemical_formula_weight         2850.91
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_audit_contact_author_name
;
;
_audit_creation_date             2022-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1735(2)
_cell_length_b                   12.1735(2)
_cell_length_c                   12.1735(2)
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      2.38
_cell_volume                     1804.04(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           Synchrotron
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_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
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_diffrn_reflns_theta_max         22.727
_diffrn_reflns_theta_min         1.376
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.348
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.249
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_refine_diff_density_max         2.412
_refine_diff_density_min         -4.846
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_refine_ls_extinction_coef       .
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_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+8.4865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                998
_reflns_number_total             1091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            XXVII_Ba4Cu12Rb6Se13.cif
_cod_data_source_block           XXVII
_cod_original_cell_volume        1804.04(9)
_cod_database_code               1568161
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'