Photophysical and Electroluminescent Properties of PtAg2 Acetylide Complexes Supported with meso- and rac-Tetraphosphine.
Shu, Hui-Xing; Wang, Jin-Yun; Zhang, Qian-Chong; Chen, Zhong-Ning; Inorganic chemistry 56 (2017) 9461–9473; doi:10.1021/acs.inorgchem.7b00452

data_4345758
_publ_section_title
;
 Photophysical and Electroluminescent Properties of PtAg2 Acetylide
 Complexes Supported with meso- and rac-Tetraphosphine.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9461
_journal_page_last               9473
_journal_paper_doi               10.1021/acs.inorgchem.7b00452
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C120 H100 Ag2 Cl10 N2 O8 P6 Pt'
_chemical_formula_weight         2649.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.874(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8428(11)
_cell_length_b                   23.6605(10)
_cell_length_c                   26.0484(11)
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.3298
_cell_volume                     12165.3(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    1.818
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5320
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
The unit cell contains 16 methylene chloridemolecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.067
_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     618
_refine_ls_number_reflns         13892
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12662
_reflns_number_total             13892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00452_si_002.cif
_cod_data_source_block           rac-2
_cod_depositor_comments
'Adding full bibliography for 4345758--4345759.cif.'
_cod_database_code               4345758
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.735
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              41927
_shelx_hkl_checksum              15796