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_4318302
_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            'C40 H50 N2 O2 Pt'
_chemical_formula_weight         785.91
_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                108.510(10)
_cell_angle_beta                 92.940(10)
_cell_angle_gamma                94.000(10)
_cell_formula_units_Z            1
_cell_length_a                   5.7790(3)
_cell_length_b                   11.7080(5)
_cell_length_c                   13.6868(6)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    100(2)
_cell_volume                     873.37(9)
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    4.053
_exptl_absorpt_correction_T_max  0.5971
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_obs          0.0227
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_obs         0.0540
_reflns_number_observed          5744
_reflns_number_total             5747
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011297k_5.cif
_cod_data_source_block           3
_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^)+(0.0307P)^2^+0.0214P] 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^)+(0.0307P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        873.37(7)
_cod_database_code               4318302