Facile and Reversible 1,3-Dipolar Cycloaddition of Aryl Ketonitrones to Platinum(II)-Bound Nitriles: Synthetic, Structural, and Theoretical Studies
Kritchenkov, Andreii S.; Bokach, Nadezhda A.; Kuznetsov, Maxim L.; Dolgushin, Fedor M.; Tung, Tran Q.; Molchanov, Alexander P.; Kukushkin, Vadim Yu.; Organometallics 31 (2012) 687–; doi:10.1021/om201026n

data_4068043
_publ_section_title
;
 Facile and Reversible 1,3-Dipolar Cycloaddition of Aryl Ketonitrones to
 Platinum(II)-Bound Nitriles: Synthetic, Structural, and Theoretical
 Studies
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              687
_journal_paper_doi               10.1021/om201026n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H40 Cl2 N4 O2 Pt'
_chemical_formula_sum            'C44 H40 Cl2 N4 O2 Pt'
_chemical_formula_weight         922.79
_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                81.119(1)
_cell_angle_beta                 81.457(1)
_cell_angle_gamma                70.851(1)
_cell_formula_units_Z            1
_cell_length_a                   7.8443(3)
_cell_length_b                   9.9230(4)
_cell_length_c                   12.8246(6)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.19
_cell_volume                     926.57(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11876
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                5368
_reflns_number_total             5376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201026n_si_002.cif
_cod_data_source_block           25
_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_database_code               4068043