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_1568157
_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         '0.5(Ba4 Cu3.59 O6 S2)'
_chemical_formula_sum            'Ba2 Cu1.79 O3 S'
_chemical_formula_weight         468.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2021-08-17
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_length_c                   16.532(3)
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_cell_measurement_temperature    293(2)
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_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_h_min       -3
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            375
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.040
_diffrn_reflns_theta_min         3.697
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.990
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.857
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_refine_diff_density_max         1.971
_refine_diff_density_min         -4.013
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.959
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_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                191
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            XXIV_Ba2Cu1.79O3S.cif
_cod_data_source_block           XXIV
_cod_original_cell_volume        265.82(10)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1568157
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              60425
_shelx_hkl_checksum              56688
_olex2_submission_special_instructions 'No special instructions were received'