Polymorphism of Ag<sub>29</sub>(BDT)<sub>12</sub>(TPP)<sub>4</sub><sup>3-</sup> cluster: interactions of secondary ligands and their effect on solid state luminescence.
Nag, Abhijit; Chakraborty, Papri; Bodiuzzaman, Mohammad; Ahuja, Tripti; Antharjanam, Sudhadevi; Pradeep, Thalappil; Nanoscale 10 (2018) 9851–9855; doi:10.1039/c8nr02629g

data_1549390
_publ_section_title
;
 Polymorphism of
 Ag<sub>29</sub>(BDT)<sub>12</sub>(TPP)<sub>4</sub><sup>3-</sup> cluster:
 interactions of secondary ligands and their effect on solid state
 luminescence.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              9851
_journal_page_last               9855
_journal_paper_doi               10.1039/c8nr02629g
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety
'C144 H108 Ag29 P4 S24, 3(C3 H7 N O), 6(C H4 O), H2O'
_chemical_formula_sum            'C159 H108 Ag29 N3 O10 P4 S24'
_chemical_formula_weight         6242.03
_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'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.4634(6)
_cell_length_b                   27.4634(6)
_cell_length_c                   46.6552(16)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.69
_cell_measurement_theta_min      2.65
_cell_volume                     30474.7(14)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3629
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            173079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        46.668
_diffrn_reflns_theta_max         46.668
_diffrn_reflns_theta_min         3.218
_exptl_absorpt_coefficient_mu    24.818
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             17820
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0768
_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^)+(0.0612P)^2^+2070.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3221
_reflns_number_total             5939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nr02629g2.cif
_cod_data_source_block           AG29R3
_cod_depositor_comments          'Adding full bibliography for 1549390.cif.'
_cod_original_cell_volume        30474.7(17)
_cod_database_code               1549390
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.118
_shelx_estimated_absorpt_t_max   0.190
_shelx_res_checksum              47803