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_4064698
_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         '2(C19 H23 Cl N2 O3 Pt S), C H4 O'
_chemical_formula_sum            'C39 H50 Cl2 N4 O7 Pt2 S2'
_chemical_formula_weight         1212.03
_chemical_name_common            'platimun octene complex'
_chemical_name_systematic
;
platimun octene complex
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 104.0610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.1173(15)
_cell_length_b                   7.4449(3)
_cell_length_c                   17.5732(8)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.4
_cell_volume                     4076.0(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      366,366,366,726
_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      -0.0312640
_diffrn_orient_matrix_UB_12      -0.0296568
_diffrn_orient_matrix_UB_13      -0.0114832
_diffrn_orient_matrix_UB_21      -0.0034123
_diffrn_orient_matrix_UB_22      0.0383822
_diffrn_orient_matrix_UB_23      -0.0556884
_diffrn_orient_matrix_UB_31      0.0063800
_diffrn_orient_matrix_UB_32      -0.1252397
_diffrn_orient_matrix_UB_33      -0.0143764
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25159
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_source_current           30
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.145
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_id                'Vedern/Khusnutdinova JK-Ptcoe'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.000101(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4683
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+8.9P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0351
_reflns_number_gt                4382
_reflns_number_total             4683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002766_si_001.cif
_cod_data_source_block           1431
_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 2.4.1 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      C2/c
_cod_database_code               4064698
_diffrn_measurement_total_frames-ccd 1824
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_time-ccd 13
_diffrn_measurement_total_time-ccd 10.21
_diffrn_measurement_frame_size-ccd 512