Metal‒metal cooperative bond activation by heterobimetallic alkyl, aryl, and acetylide PtII/CuI complexes
Deolka, Shubham; Rivada-Wheelaghan, Orestes; Aristizábal, Sandra L.; Fayzullin, Robert R.; Pal, Shrinwantu; Nozaki, Kyoko; Khaskin, Eugene; Khusnutdinova, Julia R.; Chemical Science 11 (2020) 5494–5502; doi:10.1039/D0SC00646G

data_1557987
_publ_section_title
;
 Metal--metal cooperative bond activation by heterobimetallic alkyl, aryl,
 and acetylide PtII/CuI complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              5494
_journal_page_last               5502
_journal_paper_doi               10.1039/D0SC00646G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C27 H42 N4 O P Pt 1+, I 1-, C6 H6'
_chemical_formula_sum            'C33 H48 I N4 O P Pt'
_chemical_formula_weight         869.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4749(4)
_cell_length_b                   22.6183(4)
_cell_length_c                   12.7406(2)
_cell_measurement_reflns_used    39459
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      32.2130
_cell_measurement_theta_min      2.4510
_cell_volume                     7052.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_recrystallization_method
'vapor diffusion of pentane into a benzene solution at r.t.'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         10733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+31.8478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8565
_reflns_number_total             10733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00646g3.cif
_cod_data_source_block           jk578
_cod_depositor_comments
;Adding full bibliography for 1557987--1557994.cif.

 Adding full bibliography for 1557987--1557994.cif.
;
_cod_original_cell_volume        7053.0(2)
_cod_database_code               1557987
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              31117