Hydrazo-keto and azo-enol tautomerism in organometallic palladacycles. New bidentate monoanionic and tridentate bianionic ligands
Albert, Joan; González, Asensio; Granell, Jaume; Moragas, Rosa; Solans, Xavier; Font-Bardía, Mercè; Journal of the Chemical Society, Dalton Transactions  (1998) 1781–; doi:10.1039/a801076e

data_7028037
_publ_section_title
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 Hydrazo-keto and azo-enol tautomerism in organometallic palladacycles.
 New bidentate monoanionic and tridentate bianionic ligands
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1781
_journal_paper_doi               10.1039/a801076e
_journal_year                    1998
_chemical_formula_sum            'C27 H23 Cl N3 O3 P Pd'
_chemical_formula_weight         610.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                77.012(7)
_cell_angle_beta                 83.563(15)
_cell_angle_gamma                87.239(13)
_cell_formula_units_Z            2
_cell_length_a                   9.475(3)
_cell_length_b                   10.4872(10)
_cell_length_c                   13.3010(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1279.4(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1389
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7545
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.927
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             616
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0008(10)
_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_all   1.034
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.106
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.3375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1538
_refine_ls_wR_factor_obs         0.1260
_reflns_number_observed          6190
_reflns_number_total             7444
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            e801076sup1.cif
_cod_data_source_block           rm18
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.3375P] 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^)+(0.0965P)^2^+0.3375P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7028037