Bismuth-based heterometallic clusters capped by thiacalixarene for visible-light photothermal conversion
Chen, Tianxia; Zou, Yuhan; Mao, Dongao; Bi, Yanfeng; CrystEngComm 27 (2025) 3528–3536; doi:10.1039/D5CE00325C

data_7250655
_publ_section_title
;
 Bismuth-based heterometallic clusters capped by thiacalixarene for
 visible-light photothermal conversion
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3528
_journal_page_last               3536
_journal_paper_doi               10.1039/D5CE00325C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C164 H186 Bi2 Ni4 O20 S16'
_chemical_formula_weight         3642.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-03-24 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                67.170(3)
_cell_angle_beta                 80.576(3)
_cell_angle_gamma                85.808(3)
_cell_formula_units_Z            1
_cell_length_a                   13.8454(10)
_cell_length_b                   19.0729(13)
_cell_length_c                   19.6074(14)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.2162
_cell_measurement_theta_min      2.2788
_cell_volume                     4707.5(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44353
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         16622
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12711
_reflns_number_total             16622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00325c2.cif
_cod_data_source_block           Bi2Ni4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7250655
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.599
_shelx_res_checksum              91438
_shelx_fab_checksum              26082