Natural djurleite with refined composition Cu61.39S32 revealing disorder of some Cu sites
Zhou, Yawei; Fan, Changzeng; Wen, Bin; Zhang, Lifeng; IUCrData 7 (2022) x220694–; doi:10.1107/S2414314622006940

data_1567378
_publ_section_title
;
 Natural djurleite with refined composition Cu61.39S32 revealing disorder
 of some Cu sites
;
_journal_coeditor_code           WM4164
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x220694
_journal_paper_doi               10.1107/S2414314622006940
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'Cu61.39 S32'
_chemical_formula_sum            'Cu61.39 S32'
_chemical_formula_weight         4926.40
_chemical_name_systematic
;
Henhexacontacopper dotriacontasulfur
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90.062(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8500(10)
_cell_length_b                   15.6862(6)
_cell_length_c                   13.5175(6)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.60
_cell_volume                     5693.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19946
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    23.537
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    5.748
_exptl_crystal_description       fragment
_exptl_crystal_F_000             9169
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         10098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+226.7933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                7077
_reflns_number_total             10098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4164sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567378
_cod_database_fobs_code          1567378
_shelx_hkl_checksum              44231
_shelx_res_checksum              982