PtAu3 cluster complexes with narrow-band emissions for solution-processed organic light emitting diodes
Natarajan, Nagarajan; Shi, Lin-Xi; Xiao, Hui; Wang, Jin-Yun; Zhang, Li-Yi; Zhang, Xu; Chen, Zhong-Ning; Journal of Materials Chemistry C 7 (2019) 2604–; doi:10.1039/C8TC06384B

data_7237614
_publ_section_title
;
 PtAu3 cluster complexes with narrow-band emissions for solution-processed
 organic light emitting diodes
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2604
_journal_paper_doi               10.1039/C8TC06384B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C127 H108 Au3 Cl8 N2 O9 P8 Pt'
_chemical_formula_weight         3123.50
_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_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-04 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1619(6)
_cell_length_b                   25.9141(9)
_cell_length_c                   23.8186(10)
_cell_measurement_reflns_used    154804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.47
_cell_volume                     11731.4(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            151555
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    5.280
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             6108
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5279
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         23878
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+87.5080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21356
_reflns_number_total             23878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06384b2.cif
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237614
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.505
_shelx_res_checksum              46092
_shelx_hkl_checksum              9144