Photoreduction of Pt(IV) Halo-Hydroxo Complexes: Possible Hypohalous Acid Elimination.
Wickramasinghe, Lasantha A.; Sharp, Paul R.; Inorganic chemistry 53 (2014) 1430–1442; doi:10.1021/ic402358s

data_4337346
_publ_section_title
;
 Photoreduction of Pt(IV) Halo-Hydroxo Complexes: Possible Hypohalous Acid
 Elimination.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1430
_journal_page_last               1442
_journal_paper_doi               10.1021/ic402358s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C26 H40 Cl2 O P2 Pt'
_chemical_formula_weight         696.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                78.159(2)
_cell_angle_beta                 85.001(3)
_cell_angle_gamma                72.657(2)
_cell_formula_units_Z            4
_cell_length_a                   12.626(3)
_cell_length_b                   14.716(3)
_cell_length_c                   16.237(4)
_cell_measurement_reflns_used    7857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.5
_cell_volume                     2817.4(11)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32561
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    5.300
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.014
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0415P)^2^+5.1118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                8877
_reflns_number_total             12633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402358s_si_002.cif
_cod_data_source_block           LWPtOH
_cod_original_cell_volume        2817.3(11)
_cod_database_code               4337346