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_7126573
_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            'C72 H74 F10 O4 P2 Pt'
_chemical_formula_weight         1450.34
_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                60.1816(13)
_cell_angle_beta                 89.8948(15)
_cell_angle_gamma                76.3364(17)
_cell_formula_units_Z            4
_cell_length_a                   17.9125(8)
_cell_length_b                   21.0950(10)
_cell_length_c                   21.0976(8)
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.00
_cell_volume                     6657.3(5)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_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
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            444239
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.752
_diffrn_source                   'sealed tube, Triumph monochromator'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.4604
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.125
_refine_diff_density_max         3.457
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3184
_refine_ls_number_reflns         32919
_refine_ls_number_restraints     12882
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0268P)^2^+43.9932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27498
_reflns_number_total             32919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02119a2.cif
_cod_data_source_block           WM02173
_cod_depositor_comments
'Adding full bibliography for 7126570--7126573.cif.'
_cod_database_code               7126573
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              54240
_shelx_hkl_checksum              63856