o-Iminobenzosemiquinonato(1-) and o-Amidophenolato(2-) Complexes of Palladium(II) and Platinum(II): A Combined Experimental and Density Functional Theoretical Study
Xianru Sun; Hyungphil Chun; Knut Hildenbrand; Eberhard Bothe; Thomas Weyhermüller; Frank Neese; Karl Wieghardt; Inorganic Chemistry 41 (2002) 4295–4303; doi:10.1021/ic011297k

data_4318298
_publ_section_title
;
 o-Iminobenzosemiquinonato(1-) and o-Amidophenolato(2-) Complexes of
 Palladium(II) and Platinum(II): A Combined Experimental and Density
 Functional Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4295
_journal_page_last               4303
_journal_paper_doi               10.1021/ic011297k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C30 H33 N3 O Pd'
_chemical_formula_weight         557.99
_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
_cell_angle_alpha                87.150(10)
_cell_angle_beta                 72.930(10)
_cell_angle_gamma                64.820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1455(9)
_cell_length_b                   11.0851(9)
_cell_length_c                   13.1358(12)
_cell_measurement_reflns_used    7760
_cell_measurement_temperature    100(2)
_cell_volume                     1273.2(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w, 0.3 deg./frame'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14217
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.953
_refine_ls_goodness_of_fit_obs   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.009
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0708
_refine_ls_wR_factor_obs         0.0659
_reflns_number_observed          6818
_reflns_number_total             8425
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011297k_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] 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^)+(0.0321P)^2^+0.0000P] 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               4318298