The fluorescence properties of tiara like structural thiolated palladium clusters
Chen, Jishi; Pan, Yanze; Wang, Zonghua; Zhao, Peng; Dalton Trans.  (2017) –; doi:10.1039/C7DT02836A

data_7044081
_publ_section_title
;
 The fluorescence properties of tiara like structural thiolated palladium
 clusters
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02836A
_journal_year                    2017
_chemical_formula_sum            'C51 H60 O Pd3 S6'
_chemical_formula_weight         1200.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.222(3)
_cell_angle_beta                 99.280(2)
_cell_angle_gamma                90.295(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3964(2)
_cell_length_b                   12.8541(4)
_cell_length_c                   18.4749(6)
_cell_measurement_reflns_used    11662
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      69.8450
_cell_measurement_theta_min      3.9250
_cell_volume                     2586.28(13)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      289(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20139
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.910
_diffrn_reflns_theta_min         3.935
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0780P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8909
_reflns_number_total             9547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02836a2.cif
_cod_data_source_block           shelxl
_cod_database_code               7044081
_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.180
_shelxl_version_number           2013-4
_shelx_res_checksum              73066