Two semiconductive haloargentates with metal-complex cations: Crystal structures, band gaps, photocurrent responses and theoretical investigations
Xie, Shu-Yue; Liu, Ming-Hui; Wang, Ning; Zhang, Xi-Meng; Wang, Shen-Hao; Yang, Yan; Li, Jun; Zhang, Bo; CrystEngComm  (2025) –; doi:10.1039/D5CE00975H

data_7251277
_publ_section_title
;
 Two semiconductive haloargentates with metal-complex cations: Crystal
 structures, band gaps, photocurrent responses and theoretical
 investigations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00975H
_journal_year                    2025
_chemical_formula_sum            'C60 H52 Ag6 Br11 N13 Ni2'
_chemical_formula_weight         2598.79
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-09-27 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.0354(11)
_cell_length_b                   14.0354(11)
_cell_length_c                   30.393(2)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.15
_cell_volume                     5185.1(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9654
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.010
_exptl_absorpt_coefficient_mu    8.602
_exptl_crystal_colour            pale-red
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_description       block
_exptl_crystal_F_000             3678
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1736
_reflns_number_total             2366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00975h2.cif
_cod_data_source_block           Com-2
_cod_original_cell_volume        5185.1(9)
_cod_database_code               7251277
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85650