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_1568160
_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(Cu12.13 Rb2 Se8)'
_chemical_formula_sum            'Cu6.09 Rb Se4'
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_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   .
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_audit_contact_author_name
;
;
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_measurement_temperature    293(2)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_max         29.074
_diffrn_reflns_theta_min         3.859
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.125
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       needle
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_refine_diff_density_max         1.129
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_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0999
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_reflns_Friedel_fraction_full    .
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_reflns_number_gt                51
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            XXVI_RbCu6Se4.cif
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_cod_original_cell_volume        443.24(15)
_cod_database_code               1568160
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              15097
_shelx_hkl_checksum              16275
_olex2_submission_special_instructions 'No special instructions were received'