Mechanism of Me-Re Bond Addition to Platinum(II) and Dioxygen Activation by the Resulting Pt-Re Bimetallic Center.
Pichaandi, Kothanda Rama; Kabalan, Lara; Amini, Hashem; Zhang, Guanghui; Zhu, Hanyu; Kenttämaa, Hilkka I; Fanwick, Phillip E.; Miller, Jeffrey T.; Kais, Sabre; Nabavizadeh, S. Masoud; Rashdi, Mehdi; Abu-Omar, Mahdi M; Inorganic chemistry 56 (2017) 2145–2152; doi:10.1021/acs.inorgchem.6b02801

data_4345182
_publ_section_title
;
 Mechanism of Me-Re Bond Addition to Platinum(II) and Dioxygen Activation
 by the Resulting Pt-Re Bimetallic Center.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2145
_journal_page_last               2152
_journal_paper_doi               10.1021/acs.inorgchem.6b02801
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C13 H17 N2 O4 Pt Re'
_chemical_formula_sum            'C13 H17 N2 O4 Pt Re'
_chemical_formula_weight         646.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7513(16)
_cell_length_b                   12.208(2)
_cell_length_c                   17.319(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1638.4(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4424
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    15.926
_exptl_absorpt_correction_T_max  0.6030
_exptl_absorpt_correction_T_min  0.0337
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.471
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00238(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2641
_reflns_number_total             4424
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b02801_si_002.cif
_cod_data_source_block           m+p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345181--4345182.cif.
;
_cod_original_cell_volume        1638.3(6)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4345182