Turning on solid-state phosphorescence of platinum acetylides with aromatic stacking.
Mullin, William J.; Qin, Huan; Mani, Tomoyasu; Müller, Peter; Panzer, Matthew J.; Thomas, Samuel W.; Chemical communications (Cambridge, England) 56 (2020) 6854–6857; doi:10.1039/d0cc02119a

data_7126571
_publ_section_title
;
 Turning on solid-state phosphorescence of platinum acetylides with
 aromatic stacking.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6854
_journal_page_last               6857
_journal_paper_doi               10.1039/d0cc02119a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C66 H88 O4 P2 Pt'
_chemical_formula_weight         1202.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.454(4)
_cell_angle_beta                 91.432(4)
_cell_angle_gamma                92.084(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0680(9)
_cell_length_b                   10.8256(11)
_cell_length_c                   15.2471(15)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.99
_cell_volume                     1490.7(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
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_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean 10.4
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0198
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_number            26802
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_diffrn_source                   'sealed tube, Triumph monochromator'
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_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.125
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_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0205
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4081
_reflns_number_total             4094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02119a2.cif
_cod_data_source_block           WM02135
_cod_depositor_comments
'Adding full bibliography for 7126570--7126573.cif.'
_cod_database_code               7126571
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.440
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_shelx_res_checksum              46754
_shelx_hkl_checksum              63094