A stably discrete 31-nuclearity silver(i) thiolate nanocluster luminescent thermometer supported by DMF auxiliary ligands
Feng, Yu-Hui; Lin, Zhi-Sheng; Liu, Si-Qing; Shi, Ju-Feng; Zhou, Kun; Ji, Jiu-Yu; Bi, Yan-Feng; New Journal of Chemistry 44 (2020) 663–; doi:10.1039/C9NJ05076K

data_7059469
_publ_section_title
;
 A stably discrete 31-nuclearity silver(i) thiolate nanocluster
 luminescent thermometer supported by DMF auxiliary ligands
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              663
_journal_paper_doi               10.1039/C9NJ05076K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C209 H405 Ag62 F45 N14 O47 S40'
_chemical_formula_weight         12691.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23hl7g
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.5866(11)
_cell_length_b                   19.2718(6)
_cell_length_c                   29.1207(9)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8574
_cell_measurement_theta_min      2.3656
_cell_volume                     18130.1(10)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            179927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.982
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_description       block
_exptl_crystal_F_000             12184
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.360
_refine_diff_density_max         2.394
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2168
_refine_ls_number_reflns         43512
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0330P)^2^+249.9988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32121
_reflns_number_total             43512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05076k2.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059469
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.337
_shelx_estimated_absorpt_t_max   0.360
_shelx_res_checksum              3034