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_7237613
_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            'C125 H108 Au3 Cl13 N4 O8 P8 Pt'
_chemical_formula_weight         3288.75
_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                 94.6920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1547(6)
_cell_length_b                   35.3955(7)
_cell_length_c                   26.6127(5)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.69
_cell_volume                     25493.2(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            271534
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    4.966
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             12848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         4.602
_refine_diff_density_min         -2.582
_refine_diff_density_rms         0.198
_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     2945
_refine_ls_number_reflns         56226
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0498P)^2^+212.9036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                41390
_reflns_number_total             56226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06384b2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237613
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              16593
_shelx_hkl_checksum              48016