Naphthyl-Based PCP Platinum Complexes. Nucleophilic Activation of Coordinated CO and Synthesis of a Pt(II) Formyl Complex
Schwartsburd, Leonid; Poverenov, Elena; Shimon, Linda J. W.; Milstein, David; Organometallics 26 (2007) 2931–; doi:10.1021/om0700720

data_4073101
_publ_section_title
;
 Naphthyl-Based PCP Platinum Complexes. Nucleophilic Activation of
 Coordinated CO and Synthesis of a Pt(II) Formyl Complex
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2931
_journal_paper_doi               10.1021/om0700720
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C29 H45 B F4 O P2 Pt'
_chemical_formula_weight         753.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.097(2)
_cell_length_b                   15.150(3)
_cell_length_c                   38.514(8)
_cell_measurement_reflns_used    7149
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.55
_cell_volume                     7058(2)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            6560
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.4939
_exptl_absorpt_correction_T_min  0.2333
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+7.5458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                5780
_reflns_number_total             6560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0700720-file004.cif
_cod_data_source_block           m628d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C58 H90 B2 F8 O2 P4 Pt2'
_cod_original_formula_weight         1506.98
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4073101