Unexpected Photoisomerization of a Pincer-type Amido Ligand Leads to Facial Coordination at Pt(IV)
Harkins, Seth B.; Peters, Jonas C.; Inorganic Chemistry 45 (2006) 4316–4318; doi:10.1021/ic052014h

data_4332002
_publ_section_title
;
 Unexpected Photoisomerization of a Pincer-type Amido Ligand Leads to
 Facial Coordination at Pt(IV)
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4316
_journal_page_last               4318
_journal_paper_doi               10.1021/ic052014h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C20H19IN3Pt, BF4'
_chemical_formula_sum            'C20 H19 B F4 I N3 Pt'
_chemical_formula_weight         710.18
_chemical_name_common            '[H(fac-BQA)PtMe2I][BF4]'
_chemical_name_systematic        '[H(fac-BQA)PtMe2I][BF4]'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8342(5)
_cell_length_b                   14.8844(5)
_cell_length_c                   9.9174(4)
_cell_measurement_reflns_used    6174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.952
_cell_measurement_theta_min      2.47
_cell_volume                     2042.13(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40673
_diffrn_reflns_theta_full        42.79
_diffrn_reflns_theta_max         42.79
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Sheldrick, G M. (1996). SADABS. '
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough block'
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method 'petroleum ether / CH2Cl2'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         7.090
_refine_diff_density_min         -6.237
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0737P)^2^+12.3473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                5087
_reflns_number_total             7049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052014hsup1.cif
_cod_data_source_block           Complex_4
_cod_database_code               4332002