Reactivity comparison of five‐and six‐membered cyclometalated platinum(II) complexes in oxidative addition reactions
Raoof, Fatemeh; Boostanizadeh, Maryam; Esmaeilbeig, Ahmadreza; Nabavizadeh, S. Masoud; Aghakhanpour, Reza babadi; Ghiassi, Kamran B.; Olmstead, Marilyn; Balch, A. L.; RSC Adv.  (2015) –; doi:10.1039/C5RA17421J

data_7222411
_publ_section_title
;
 Reactivity comparison of five&#x2010;and six&#x2010;membered
 cyclometalated platinum(II) complexes in oxidative addition reactions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17421J
_journal_year                    2015
_chemical_formula_moiety
'(C31.95 H30.86 I1.05 N P Pt), (C31.92 H30.77 I1.08 N P Pt), 2(C H2 Cl2)'
_chemical_formula_sum            'C65.88 H65.63 Cl4 I2.12 N2 P2 Pt2'
_chemical_formula_weight         1748.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.339(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2180(13)
_cell_length_b                   16.848(3)
_cell_length_c                   40.285(6)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.4
_cell_volume                     6245.8(17)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_laue_measured_fraction_full 0.916
_diffrn_reflns_laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27213
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    5.788
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       needle
_exptl_crystal_F_000             3365
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, n-pentane'
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.574
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         27213
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+9.1992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21121
_reflns_number_total             27213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra17421j2.cif
_cod_data_source_block           kbg277tw
_cod_original_cell_volume        6246.0(16)
_cod_database_code               7222411
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              8810