Reactivity of [{M(C6F5)2(μ-OH)}2]2-(M = Pd or Pt) toward Aromatic Amines and Malononitrile
Ruiz, José; Rodríguez, Venancio; López, Gregorio; Casabó, Jaume; Molins, Elies; Miravitlles, Carles; Organometallics 18 (1999) 1177–; doi:10.1021/om980508z

data_4077729
_publ_section_title
;
 Reactivity of [{M(C6F5)2(\m-OH)}2]2-(M = Pd or Pt) toward Aromatic Amines
 and Malononitrile
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1177
_journal_paper_doi               10.1021/om980508z
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C34 H37 F15 N2 Pd'
_chemical_formula_weight         865.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 97.88(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   12.567(3)
_cell_length_b                   17.637(6)
_cell_length_c                   17.016(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3735.9(18)
_computing_data_reduction        MolEN
_computing_publication_material  CIFDAT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6793
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6546
_refine_ls_number_restraints     304
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_refine_ls_restrained_S_obs      1.216
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_refine_ls_shift/esd_mean        0.108
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+2.8094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2425
_refine_ls_wR_factor_obs         0.1751
_reflns_number_observed          2888
_reflns_number_total             6558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980508z.cif
_cod_data_source_block           um5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'PSI scan' changed to
'psi-scan' 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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+2.8094P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+2.8094P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4077729