Dynamics of the efficient cyclometalation of the undercoordinated organoplatinum complex [Pt(COD)(neoPh)]+ (neoPh = 2-methyl-2-phenylpropyl)
Neugebauer, Michael; Schmitz, Simon; Brünink, Dana; Doltsinis, Nikos L.; Klein, Axel; New Journal of Chemistry 44 (2020) 19238–19249; doi:10.1039/D0NJ04811A

data_7060133
_publ_section_title
;
 Dynamics of the efficient cyclometalation of the undercoordinated
 organoplatinum complex [Pt(COD)(neoPh)]+ (neoPh =
 2-methyl-2-phenylpropyl)
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19238
_journal_page_last               19249
_journal_paper_doi               10.1039/D0NJ04811A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C18 H24 Pt'
_chemical_formula_sum            'C18 H24 Pt'
_chemical_formula_weight         435.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-01 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2621(9)
_cell_length_b                   14.7331(12)
_cell_length_c                   19.7363(18)
_cell_measurement_reflns_used    32658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      2.064
_cell_volume                     2984.0(4)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR 2014'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    9.389
_exptl_absorpt_correction_T_max  0.4964
_exptl_absorpt_correction_T_min  0.0982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2005) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.00109(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2501
_reflns_number_total             3338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04811a2.cif
_cod_data_source_block           '[Pt(COD)neoPh]'
_cod_database_code               7060133
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13201