Combining two non-innocent ligands in isomeric complexes [Pt(pap)mQn]0 (pap = phenylazopyridine, Q = 3,5-di-tert-butyl-benzoquinone
Sarkar, Biprajit; Hübner, Ralph; Pattacini, Roberto; Hartenbach, Ingo; Dalton Transactions  (2009) 4653–4655; doi:10.1039/b902645b

data_7001474
_publ_section_title
;
 Combining two non-innocent ligands in isomeric complexes [Pt(pap)mQn]0
 (pap = phenylazopyridine, Q = 3,5-di-tert-butyl-benzoquinone
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4653
_journal_page_last               4655
_journal_paper_doi               10.1039/b902645b
_journal_year                    2009
_chemical_formula_moiety         'C25 H29 N3 O2 Pt'
_chemical_formula_sum            'C25 H29 N3 O2 Pt'
_chemical_formula_weight         598.60
_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                101.695(2)
_cell_angle_beta                 95.843(3)
_cell_angle_gamma                91.407(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9677(3)
_cell_length_b                   10.7867(6)
_cell_length_c                   15.6342(7)
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.998
_cell_volume                     1143.44(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9059
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.162
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'L. Spek, J. Appl.Cryst. 2003, 36, 7, B. Blessing, Acta Cryst, 1995, A51, 33'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.627
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5701
_reflns_number_total             6626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902645b.txt
_cod_data_source_block           Bipro2
_cod_database_code               7001474