High Quantum Yield Molecular Bromine Photoelimination from Mononuclear Platinum(IV) Complexes
Alice Raphael Karikachery; Han Baek Lee; Mehdi Masjedi; Andreas Ross; Morgan A. Moody; Xiaochen Cai; Megan Chui; Carl D. Hoff; Paul R. Sharp; Inorganic Chemistry 52 (2013) 4113–4119; doi:10.1021/ic4004998

data_4334414
_publ_section_title
;
 High Quantum Yield Molecular Bromine Photoelimination from Mononuclear
 Platinum(IV) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4113
_journal_page_last               4119
_journal_paper_doi               10.1021/ic4004998
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C26 H39 Br3 P2 Pt'
_chemical_formula_sum            'C26 H39 Br3 P2 Pt'
_chemical_formula_weight         848.33
_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                 91.4757(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.627(2)
_cell_length_b                   28.245(3)
_cell_length_c                   13.7147(15)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.31
_cell_volume                     6825.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
   L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
;
_computing_structure_refinement
;
 SHELXL-97 (Sheldrick, 2008), PLATON/SQUEEZE (A. L. Spek, 1980-2005)
 L. J. Barbour, X-Seed - Graphical Interface to
 SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            79521
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.729
_exptl_absorpt_correction_T_max  0.5949
_exptl_absorpt_correction_T_min  0.1377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   Data were corrected for decay and absorption using the program SADABS
   based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         15619
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                11622
_reflns_number_total             15619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4004998_si_002_08.cif
_cod_data_source_block           2(Phen)
_cod_original_cell_volume        6847(16)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4334414