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_4337348
_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            'C19 H35 Cl2 F3 O P2 Pt'
_chemical_formula_weight         664.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                77.882(2)
_cell_angle_beta                 85.522(2)
_cell_angle_gamma                89.135(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3696(17)
_cell_length_b                   13.660(2)
_cell_length_c                   17.993(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.32
_cell_volume                     2484.3(7)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28995
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    6.022
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_correction_T_min  0.1527
_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            colourless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11200
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+7.2686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                9652
_reflns_number_total             11200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402358s_si_002.cif
_cod_data_source_block           y:\x-ray\lasantha\pt4ohf\pt4ohf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2484.4(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4337348