Allylic C‒H Deprotonation of Olefins with PtII(OH) to Form η3-Allyl PtIIComplexes in Water and Aprotic Organic Solvents
Khusnutdinova, Julia R.; Zavalij, Peter Y.; Vedernikov, Andrei N.; Organometallics 30 (2011) 3392–; doi:10.1021/om2002766

data_4064699
_publ_section_title
;
 Allylic C--H Deprotonation of Olefins with PtII(OH) to Form \h3-Allyl
 PtIIComplexes in Water and Aprotic Organic Solvents
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3392
_journal_paper_doi               10.1021/om2002766
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C19 H22 N2 O3 Pt S, H2 O'
_chemical_formula_sum            'C19 H24 N2 O4 Pt S'
_chemical_formula_weight         571.55
_chemical_name_common            Pt-complex
_chemical_name_systematic
;
Pt-complex
;
_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 & ZCIF'
_cell_angle_alpha                72.504(2)
_cell_angle_beta                 88.877(2)
_cell_angle_gamma                81.837(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3702(9)
_cell_length_b                   9.5020(9)
_cell_length_c                   11.3905(11)
_cell_measurement_reflns_used    8737
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.3
_cell_volume                     957.16(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      606,606,606,1206
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0930984
_diffrn_orient_matrix_UB_12      -0.0296257
_diffrn_orient_matrix_UB_13      -0.0365443
_diffrn_orient_matrix_UB_21      0.0464344
_diffrn_orient_matrix_UB_22      -0.0388705
_diffrn_orient_matrix_UB_23      0.0840311
_diffrn_orient_matrix_UB_31      -0.0284115
_diffrn_orient_matrix_UB_32      -0.1002035
_diffrn_orient_matrix_UB_33      0.0090405
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11602
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.85
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.467
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_id                'Vedern/Khusnutdinova Ptcot/D2O'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.369
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^+2.39P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                3979
_reflns_number_total             4324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002766_si_002.cif
_cod_data_source_block           1501
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064699
_diffrn_measurement_total_frames-ccd 3024
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    11.950
_diffrn_measurement_frame_time-ccd 15
_diffrn_measurement_total_time-ccd 18.6
_diffrn_measurement_frame_size-ccd 512