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_1557991
_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         'C26 H39 Cu N4 O P Pt 1+, B F4 1-, C4 H8 O'
_chemical_formula_sum            'C30 H47 B Cu F4 N4 O2 P Pt'
_chemical_formula_weight         872.12
_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'
_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                 90.445(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1729(4)
_cell_length_b                   30.0139(10)
_cell_length_c                   12.3335(3)
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      75.1150
_cell_measurement_theta_min      2.9520
_cell_volume                     3395.5(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      96(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30688
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.528
_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            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_recrystallization_method
'slow evaporation of a THF solution at -30\%C'
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_refine_diff_density_max         4.359
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1508P)^2^+25.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             6162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00646g3.cif
_cod_data_source_block           jk693
_cod_depositor_comments
;Adding full bibliography for 1557987--1557994.cif.

 Adding full bibliography for 1557987--1557994.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557991
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              46412