Facile Styrene Formation from Ethylene and a Phenylplatinum(II) Complex Leading to an Observable Platinum(II) Hydride
Pal, Shrinwantu; Kusumoto, Shuhei; Nozaki, Kyoko; Organometallics 36 (2017) 502–; doi:10.1021/acs.organomet.6b00892

data_4086950
_publ_section_title
;
 Facile Styrene Formation from Ethylene and a Phenylplatinum(II) Complex
 Leading to an Observable Platinum(II) Hydride
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              502
_journal_paper_doi               10.1021/acs.organomet.6b00892
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C22 H33 O3 P Pt S2'
_chemical_formula_weight         635.66
_chemical_name_systematic        complex7sme2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.523(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1930(16)
_cell_length_b                   20.507(4)
_cell_length_c                   14.174(3)
_cell_measurement_reflns_used    8932
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.5
_cell_volume                     2374.0(8)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10599
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.105
_diffrn_reflns_theta_min         2.454
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    6.174
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       Block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5389
_reflns_number_total             5968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex7-sme2.cif
_cod_data_source_block           complex7sme2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086950--4086953.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4086950
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.708
_shelx_res_checksum              94321
_shelx_hkl_checksum              74419