Tuning Excited States of Bipyridyl Platinum(II) Chromophores with π-Bonded Catecholate Organometallic Ligands: Synthesis, Structures, TD-DFT Calculations, and Photophysical Properties.
Moussa, Jamal; Chamoreau, Lise-Marie; Degli Esposti, Alessandra; Gullo, Maria Pia; Barbieri, Andrea; Amouri, Hani; Inorganic chemistry 53 (2014) 6624–6633; doi:10.1021/ic500232w

data_4338776
_publ_section_title
;
 Tuning Excited States of Bipyridyl Platinum(II) Chromophores with
 \p-Bonded Catecholate Organometallic Ligands: Synthesis, Structures,
 TD-DFT Calculations, and Photophysical Properties.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6624
_journal_page_last               6633
_journal_paper_doi               10.1021/ic500232w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C26 H27 N2 O2 Pt Ru, B F4, 0.5 (C2 H3 N), H2 O'
_chemical_formula_sum            'C27 H30.5 B F4 N2.5 O3 Pt Ru'
_chemical_formula_weight         821.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.1320(10)
_cell_angle_beta                 95.7800(10)
_cell_angle_gamma                114.1270(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5774(2)
_cell_length_b                   11.8718(2)
_cell_length_c                   13.9090(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.8
_cell_volume                     1473.51(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0220
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36752
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.091
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    5.311
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         10219
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.6583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8666
_reflns_number_total             10219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500232w_si_002.cif
_cod_data_source_block           jm_11_8
_cod_depositor_comments
'Adding full bibliography for 4338773--4338776.cif.'
_cod_original_formula_sum        'C27 H30.50 B F4 N2.50 O3 Pt Ru'
_cod_database_code               4338776
_shelxl_version_number           2013-4
_shelx_res_checksum              38689
_shelx_hkl_checksum              21681