Control of Olefin Hydroarylation Catalysis via a Sterically and Electronically Flexible Platinum(II) Catalyst Scaffold
McKeown, Bradley A.; Gonzalez, Hector Emanuel; Michaelos, Thoe; Gunnoe, T. Brent; Cundari, Thomas R.; Crabtree, Robert H.; Sabat, Michal; Organometallics 32 (2013) 3903–; doi:10.1021/om400390e

data_4081045
_publ_section_title
;
 Control of Olefin Hydroarylation Catalysis via a Sterically and
 Electronically Flexible Platinum(II) Catalyst Scaffold
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3903
_journal_paper_doi               10.1021/om400390e
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C50 H48 N4 Pt2'
_chemical_formula_weight         1095.10
_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                 95.5740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2151(3)
_cell_length_b                   14.4433(5)
_cell_length_c                   17.3348(6)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.86
_cell_volume                     2047.10(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0246
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30795
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    6.867
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.365
_refine_diff_density_min         -2.826
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_refine_ls_number_parameters     255
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                6593
_reflns_number_total             7072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400390e_si_001.cif
_cod_data_source_block           Me2DPMPtPh2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2047.1(1)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081045