Photophysical Properties of Platinum(II)-Acetylide Complexes: the Effect of a Strongly Electron-Accepting Diimine Ligand on Excited-State Structure
Christopher J. Adams; Natalie Fey; Zoë A. Harrison; Igor V. Sazanovich; Michael Towrie; Julia A. Weinstein; Inorganic Chemistry 47 (2008) 8242–8257; doi:10.1021/ic800850h

data_4305929
_publ_section_title
;
Photophysical Properties of Platinum(II)-Acetylide Complexes: the Effect
of a Strongly Electron-Accepting Diimine Ligand on Excited-State Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8242
_journal_page_last               8257
_journal_paper_doi               10.1021/ic800850h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C48 H42 N2 Pt'
_chemical_formula_weight         841.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.66180(10)
_cell_length_b                   14.5179(2)
_cell_length_c                   22.3442(3)
_cell_measurement_reflns_used    12490
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9995
_cell_measurement_theta_min      2.2959
_cell_volume                     3782.98(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27335
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          .11637
_exptl_crystal_size_mid          .07682
_exptl_crystal_size_min          0.06137
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                7890
_reflns_number_total             10128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800850h-file002_2.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C48 H42 N2 Pt1'
_cod_database_code               4305929