Tuning the Phosphorescence and Solid State Luminescence of Triarylborane-Functionalized Acetylacetonato Platinum Complexes.
Rajendra Kumar, George; Thilagar, Pakkirisamy; Inorganic chemistry 55 (2016) 12220–12229; doi:10.1021/acs.inorgchem.6b01827

data_4348916
_publ_section_title
;
 Tuning the Phosphorescence and Solid State Luminescence of
 Triarylborane-Functionalized Acetylacetonato Platinum Complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12220
_journal_page_last               12229
_journal_paper_doi               10.1021/acs.inorgchem.6b01827
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C38 H36 B N O2 Pt S1, C3'
_chemical_formula_sum            'C82 H72 B2 N2 O4 Pt2 S2'
_chemical_formula_weight         1606.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2014-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.604(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.031(5)
_cell_length_b                   11.522(3)
_cell_length_c                   16.951(5)
_cell_measurement_reflns_used    8301
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.99
_cell_volume                     3510.3(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.9709
_diffrn_measured_fraction_theta_max 0.9709
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109886
_diffrn_reflns_theta_full        27.9271
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.5445.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5194
_exptl_crystal_description       cube
_exptl_crystal_F_000             1591.3232
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.7
_refine_diff_density_max         6.4140
_refine_diff_density_min         -3.3777
_refine_diff_density_rms         0.2828
_refine_ls_d_res_high            0.7588
_refine_ls_d_res_low             6.8131
_refine_ls_goodness_of_fit_ref   1.2216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2216
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.1018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+28.5768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2679
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5196
_reflns_number_total             8168
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b01827_si_003.cif
_cod_data_source_block           gr5
_cod_original_cell_volume        3510.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: S1(0.7)
 Fixed U11: O1(0.052302) O2(0.039985)
 Fixed U22: O1(0.05928) O2(0.07217)
 Fixed U33: O1(0.05539) O2(0.04729)
 Fixed X: O1(0.221334) O2(0.267622) C1(0.069372) C4(0.012312)
 Fixed Y: O1(0.285522) O2(0.369287) C1(0.30978) C4(0.333508)
 Fixed Z: O1(0.145103) O2(-0.004601) C1(0.074481) C4(0.018739)
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C17(H17), C16(H16), C25(H25), C23(H23), C9(H9), C8(H8),
 C7(H7), C2(H2), C3(H3), C6(H6)
3.b Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,N1)
3.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C36(H36a,H36b,
 H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C10(H10a,H10b,H10c), C14(H14a,
 H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'