Impact of a Picolinate Ancillary Ligand on Phosphorescence and Fluoride Sensing Properties of BMes2-Functionalized Platinum(II) Compounds
Ko, Soo-Byung; Lu, Jia-Sheng; Kang, Youngjin; Wang, Suning; Organometallics 32 (2013) 599–; doi:10.1021/om301112u

data_4079967
_publ_section_title
;
 Impact of a Picolinate Ancillary Ligand on Phosphorescence and Fluoride
 Sensing Properties of BMes2-Functionalized Platinum(II) Compounds
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              599
_journal_paper_doi               10.1021/om301112u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C35 H33 B N2 O2 Pt'
_chemical_formula_weight         719.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.1160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3893(4)
_cell_length_b                   41.705(2)
_cell_length_c                   9.1621(5)
_cell_measurement_temperature    180(2)
_cell_volume                     3200.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13426
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.416
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
'Disordered hexane solvent molecules were removed'
_refine_diff_density_max         0.593
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                5505
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301112u_si_003.cif
_cod_data_source_block           louis79
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3200.8(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079967