Thermal reaction of a (hydrido)(selenolato)platinum(II) complex having a dibenzobarrelenyl group leading to three cyclometalations.
Ishii, Akihiko; Yamaguchi, Yuki; Nakata, Norio; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6181–6183; doi:10.1039/c0dt00483a

data_7026519
_publ_section_title
;
 Thermal reaction of a (hydrido)(selenolato)platinum(II) complex having a
 dibenzobarrelenyl group leading to three cyclometalations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6181
_journal_page_last               6183
_journal_paper_doi               10.1039/c0dt00483a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C52 H40 P2 Pt Se, C H2 Cl2'
_chemical_formula_sum            'C53 H42 Cl2 P2 Pt Se'
_chemical_formula_weight         1085.76
_chemical_name_common            (PPh3)2PtSeDbb_CH2Cl2
_chemical_name_systematic
;
selenaplatinacycle
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                74.7340(10)
_cell_angle_beta                 69.4590(10)
_cell_angle_gamma                61.9440(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9249(5)
_cell_length_b                   13.1578(5)
_cell_length_c                   15.7079(6)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0.371
_cell_measurement_theta_min      0.287
_cell_volume                     2191.88(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13369
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    4.263
_exptl_absorpt_correction_T_max  0.3711
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.886
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0392P)^2^+0.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                7509
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00483a.txt
_cod_data_source_block           naka141
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026519