Changes in ligand coordination mode induce bimetallic C–C coupling pathways
Jackman, Kyle M. K.; Liang, Guangchao; Boyle, Paul D.; Zimmerman, Paul M.; Blacquiere, Johanna M.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00322H

data_7709561
_publ_section_title
;
 Changes in ligand coordination mode induce bimetallic C--C coupling
 pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00322H
_journal_year                    2022
_chemical_formula_sum            'C44 H42 N2 P2 Pt'
_chemical_formula_weight         855.82
_chemical_name_systematic        '[Pt((CH3)2CCHN(o-C6H4)PPh2)2]'
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.105(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.551(4)
_cell_length_b                   13.574(4)
_cell_length_c                   17.328(4)
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    110
_cell_measurement_theta_max      37.39
_cell_measurement_theta_min      2.69
_cell_volume                     3657.7(17)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            260731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.774
_diffrn_reflns_theta_min         2.620
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.958
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.168
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         20861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+2.6085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15013
_reflns_number_total             20861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00322h3.cif
_cod_data_source_block           b20050
_cod_original_cell_volume        3657.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709561
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.340
_shelx_estimated_absorpt_t_max   0.725
_shelx_res_checksum              74721