Selective Isomerization ofcis-PtL2(1-alkenyl)2tocis-PtL2(2-alkenyl)2Complexes
Sivaramakrishna, Akella; Su, Hong; Moss, John R.; Organometallics 26 (2007) 5786–; doi:10.1021/om0611249

data_4072899
_publ_section_title
;
 Selective Isomerization
 ofcis-PtL2(1-alkenyl)2tocis-PtL2(2-alkenyl)2Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5786
_journal_paper_doi               10.1021/om0611249
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C39 H48 P2 Pt1'
_chemical_formula_sum            'C39 H48 P2 Pt'
_chemical_formula_weight         773.80
_chemical_melting_point          370.1(10)
_chemical_name_systematic
; 
Platinum(II)bis(diphenylphosphino)propanecis-bis(2-hexenyl) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.7750(10)
_cell_angle_beta                 84.7140(10)
_cell_angle_gamma                70.7790(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0956(2)
_cell_length_b                   12.8451(2)
_cell_length_c                   14.5163(3)
_cell_measurement_reflns_used    42629
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      3.42
_cell_volume                     1736.70(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1.5\% \f scans 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42629
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  0.5744
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.209
_refine_diff_density_min         -2.821
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0399P)^2^+5.5585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                6017
_reflns_number_total             6749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0611249-file001.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '96-98\%' was changed to '370.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072899