Platinum Chloride Complexes Containing 6-[9,9-Di(2-ethylhexyl)-7-R-9H-fluoren-2-yl]-2,2'-bipyridine Ligand (R = NO2, CHO, Benzothiazol-2-yl,n-Bu, Carbazol-9-yl, NPh2): Tunable Photophysics and Reverse Saturable Absorption
Zhongjing Li; Ekaterina Badaeva; Angel Ugrinov; Svetlana Kilina; Wenfang Sun; Inorganic Chemistry 52 (2013) 7578–7592; doi:10.1021/ic400683u

data_4335352
_publ_contact_author_name        'Wenfang Sun'
_publ_contact_author_phone       '701 231-6254'
_publ_section_title
;
 Platinum Chloride Complexes Containing
 6-[9,9-Di(2-ethylhexyl)-7-R-9H-fluoren-2-yl]-2,2'-bipyridine Ligand (R =
 NO2, CHO, Benzothiazol-2-yl,n-Bu, Carbazol-9-yl, NPh2): Tunable
 Photophysics and Reverse Saturable Absorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7578
_journal_page_last               7592
_journal_paper_doi               10.1021/ic400683u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C39 H46 Cl N3 O2 Pt, C H2 Cl2'
_chemical_formula_sum            'C40 H48 Cl3 N3 O2 Pt'
_chemical_formula_weight         904.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.4890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7116(9)
_cell_length_b                   17.5310(11)
_cell_length_c                   17.1311(11)
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.30
_cell_volume                     3817.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65292
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.7215
_exptl_absorpt_correction_T_min  0.3620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst (1995). A51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       rod
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         11451
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+5.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                8722
_reflns_number_total             11451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400683u_si_002.cif
_cod_data_source_block           mo_zxl2_0m
_cod_database_code               4335352