Models for Cooperative Catalysis: Oxidative Addition Reactions of Dimethylplatinum(II) Complexes with Ligands Having Both NH and OH Functionality.
Azizpoor Fard, Mahmood; Behnia, Ava; Puddephatt, Richard J.; ACS omega 4 (2019) 257–268; doi:10.1021/acsomega.8b03089

data_4514974
_publ_section_title
;
 Models for Cooperative Catalysis: Oxidative Addition Reactions of
 Dimethylplatinum(II) Complexes with Ligands Having Both NH and OH
 Functionality.
;
_journal_issue                   1
_journal_name_full               'ACS omega'
_journal_page_first              257
_journal_page_last               268
_journal_paper_doi               10.1021/acsomega.8b03089
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C15 H19 I N2 O Pt'
_chemical_formula_weight         565.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                99.03(4)
_cell_angle_beta                 101.68(2)
_cell_angle_gamma                92.59(5)
_cell_formula_units_Z            2
_cell_length_a                   7.754(4)
_cell_length_b                   7.966(6)
_cell_length_c                   13.423(11)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.69
_cell_volume                     799.3(10)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.968
_diffrn_reflns_theta_min         2.691
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.705
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+2.9828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3934
_reflns_number_total             4592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b03089_si_002.cif
_cod_data_source_block           Complex_13
_cod_original_cell_volume        799.4(10)
_cod_database_code               4514974
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.712
_shelx_res_checksum              24560
_shelx_hkl_checksum              11603