Tailoring the Crystal Structure of Nanoclusters Unveiled High Photoluminescence via Ion Pairing
Bootharaju, Megalamane S.; Kozlov, Sergey M.; Cao, Zhen; Shkurenko, Aleksander; El-Zohry, Ahmed M.; Mohammed, Omar F.; Eddaoudi, Mohamed; Bakr, Osman M.; Cavallo, Luigi; Basset, Jean-Marie; Chemistry of Materials 30 (2018) 2719–; doi:10.1021/acs.chemmater.8b00328

data_4003116
_publ_section_title
;
 Tailoring the Crystal Structure of Nanoclusters Unveiled High
 Photoluminescence via Ion Pairing
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2719
_journal_paper_doi               10.1021/acs.chemmater.8b00328
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety
'Ag28 (C6 H4 S2)12 (C18 H15 P)4 Pt, 3(C18 H15 O1 P1)'
_chemical_formula_sum            'C198 H153 Ag28 O3 P7 Pt S24'
_chemical_formula_weight         6781.87
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   28.360(1)
_cell_length_b                   28.360(1)
_cell_length_c                   40.788(2)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      49.80
_cell_measurement_theta_min      2.82
_cell_volume                     28410(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        44.490
_diffrn_reflns_theta_max         44.490
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    18.279
_exptl_absorpt_correction_T_max  0.1220
_exptl_absorpt_correction_T_min  0.0330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.2705.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             12992
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     717
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0687
_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^)+(0.1321P)^2^+1.5351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4528
_reflns_number_total             7473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b00328_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        28410(3)
_cod_database_code               4003116
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.158
_shelx_estimated_absorpt_t_max   0.711
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              61198
_shelx_hkl_checksum              30928
_shelx_fab_checksum              95667