[2 + 3] Cycloaddition of Nitrones to Platinum-Bound Organonitriles: Effect of Metal Oxidation State and of Nitrile Substituent
Gabriele Wagner; Matti Haukka; João J. R. Fraústo da Silva; Armando J. L. Pombeiro; Vadim Yu. Kukushkin; Inorganic Chemistry 40 (2001) 264–271; doi:10.1021/ic000477b

data_4319145
_publ_section_title
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 [2 + 3] Cycloaddition of Nitrones to Platinum-Bound Organonitriles:
 Effect of Metal Oxidation State and of Nitrile Substituent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              264
_journal_page_last               271
_journal_paper_doi               10.1021/ic000477b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C20 H24 Cl2 N4 O2 Pt'
_chemical_formula_weight         618.42
_chemical_name_common            PtCl2(C10H12N2O)2
_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                76.155(2)
_cell_angle_beta                 83.421(2)
_cell_angle_gamma                73.285(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3562(4)
_cell_length_b                   9.8046(3)
_cell_length_c                   13.1146(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1117.39(7)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker Axs, 1998)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega-scan
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15837
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  0.3032
_exptl_absorpt_correction_T_min  0.2464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MulAbs in Platon (Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.0139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                3964
_reflns_number_total             4327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000477b_1.cif
_cod_data_source_block           gw189_3c=compound1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319145