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_4305930
_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_moiety         'C30 H28 N2 Pt Cl2, C4 H10 O'
_chemical_formula_sum            'C34 H38 Cl2 N2 O Pt'
_chemical_formula_weight         756.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   16.6560(2)
_cell_length_b                   16.8528(2)
_cell_length_c                   23.1881(3)
_cell_measurement_reflns_used    26488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0000
_cell_measurement_theta_min      2.1271
_cell_volume                     6508.91(14)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R'
_diffrn_measurement_method       'Omega scans'
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63943
_diffrn_reflns_theta_full        32.95
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37865
_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            Brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.525
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0301P)^2^+26.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                8204
_reflns_number_total             11472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800850h-file002_3.cif
_cod_data_source_block           mesBIANPtCl2
_cod_original_cell_volume        6508.90(14)
_cod_original_formula_sum        'C34 H38 Cl2 N2 O1 Pt1'
_cod_database_code               4305930