Platinum Complexes of Rigid Bidentate Phosphine Ligands in the Hydroformylation of 1-Octene
van der Vlugt, Jarl Ivar; van Duren, Ruben; Batema, Guido D.; den Heeten, René; Meetsma, Auke; Fraanje, Jan; Goubitz, Kees; Kamer, Paul C. J.; van Leeuwen, Piet W. N. M.; Vogt, Dieter; Organometallics 24 (2005) 5377–; doi:10.1021/om050575a

data_4076088
_publ_section_title
;
 Platinum Complexes of Rigid Bidentate Phosphine Ligands in the
 Hydroformylation of 1-Octene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5377
_journal_paper_doi               10.1021/om050575a
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C42 H32 Cl2 P2 Pt'
_chemical_formula_weight         864.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.61(2)
_cell_angle_beta                 95.160(10)
_cell_angle_gamma                95.38(2)
_cell_formula_units_Z            2
_cell_length_a                   11.114(2)
_cell_length_b                   13.035(3)
_cell_length_c                   13.050(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.44
_cell_measurement_theta_min      19.95
_cell_volume                     1808.7(6)
_computing_cell_refinement       'local program'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.144
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   \Y-scans
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.015
_refine_ls_extinction_coef       19(35)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.476
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9001
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          .04
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .46
_refine_ls_shift/su_mean         .055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'1/[75. + 0.01*(\s(Fobs))^2^ + 0.01/(\s(Fobs))]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_ref         .031
_reflns_d_resolution_high        .713
_reflns_d_resolution_low         12.54
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              0
_reflns_limit_l_min              -18
_reflns_number_gt                9001
_reflns_number_total             10467
_reflns_threshold_expression     'Frel > 4.00 sig(Frel)'
_cod_data_source_file            om050575asi20050708_093722.cif
_cod_data_source_block           q25bat
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C42 H32 Cl2 P2 Pt1'
_cod_database_code               4076088