Increasing phosphorescent quantum yields and lifetimes of platinum-alkynyl complexes with extended conjugation
Zhang, Yuzhen; Hauke, Cory E.; Crawley, Matthew R.; Schurr, Bradley E.; Fulong, Cressa Ria P.; Cook, Timothy; Dalton Trans.  (2017) –; doi:10.1039/C7DT01817G

data_7043503
_publ_section_title
;
 Increasing phosphorescent quantum yields and lifetimes of
 platinum-alkynyl complexes with extended conjugation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01817G
_journal_year                    2017
_chemical_formula_moiety         'C28 H44 N2 P2 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H44 F6 N2 O6 P2 Pt S2'
_chemical_formula_weight         963.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2838(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9921(4)
_cell_length_b                   20.8912(9)
_cell_length_c                   10.4273(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    105.49
_cell_measurement_theta_max      31.050
_cell_measurement_theta_min      3.062
_cell_volume                     1880.25(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      105.49
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.819
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0799 before and 0.0386 after correction. The Ratio of minimum to maximum transmission is 0.7229. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Vapor diffusion of ether into methanol'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.405
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0150P)^2^+1.1060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5254
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01817g3.cif
_cod_data_source_block           mrc_3_methylated_0m
_cod_database_code               7043503
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.447
_shelx_estimated_absorpt_t_min   0.245
_olex2_refinement_description
;
;
_olex2_exptl_crystal_mounting_method 'MiTeGen MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'