The alloying-induced electrical conductivity of metal-chalcogenolate nanowires.
Ke, Feng; Zhou, Chuanjun; Zheng, Mengke; Li, Hao; Bao, Junjie; Zhu, Chen; Song, Yongbo; Xu, Wen Wu; Zhu, Manzhou; Chemical communications (Cambridge, England) 57 (2021) 8774–8777; doi:10.1039/d1cc01849c

data_7128725
_publ_section_title
;
 The alloying-induced electrical conductivity of metal-chalcogenolate
 nanowires.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8774
_journal_page_last               8777
_journal_paper_doi               10.1039/d1cc01849c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C20 H30 Ag1.25 Cu0.75 S2'
_chemical_formula_sum            'C20 H30 Ag1.25 Cu0.75 S2'
_chemical_formula_weight         516.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-30 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.121(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.023(17)
_cell_length_b                   6.531(4)
_cell_length_c                   23.003(13)
_cell_measurement_reflns_used    3701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.86
_cell_volume                     3881(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13166
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.024
_diffrn_reflns_theta_min         1.577
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1310 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7953. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       rod
_exptl_crystal_F_000             2099
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0502P)^2^+11.2782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2551
_reflns_number_total             3734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01849c2.cif
_cod_data_source_block           20190310a_0m
_cod_depositor_comments          'Adding full bibliography for 7128725.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128725
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cu \\sim Cu1 \\sim Ag \\sim Ag0A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cu) \\sim Ueq, Uanis(Cu1) \\sim Ueq, Uanis(Ag) \\sim Ueq, Uanis(Ag0A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cu, Cu1, Ag, Ag0A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(Ag)=Sof(Ag0A)=1-FVAR(1)
 Sof(Cu)=Sof(Cu1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C007(H007), C00B(H00G), C00D(H00J), C00F(H00M), C00K(H00V), C00M(H00Y)
5.b Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C006(H00C,H00D), C009(H00E,H00F), C00C(H00H,H00I), C00E(H00K,
 H00L), C00G(H00N,H00O), C00H(H00P,H00Q), C00I(H00R,H00S), C00J(H00T,H00U),
 C00L(H00W,H00X), C00N(H00Z,H), C00O(H00,HA)
;
_shelx_res_checksum              16912
_shelx_hkl_checksum              95360
_shelx_fab_checksum              37482
_olex2_submission_special_instructions 'No special instructions were received'