Dioxygen activation by diiminodipyrromethane complexes of Ni, Pd, and Pt.
Katayev, Evgeny A.; Severin, Kay; Scopelliti, Rosario; Ustynyuk, Yuri A.; Inorganic chemistry 46 (2007) 5465–5467; doi:10.1021/ic700632f

data_4339712
_publ_section_title
;
 Dioxygen activation by diiminodipyrromethane complexes of Ni, Pd, and Pt.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5465
_journal_page_last               5467
_journal_paper_doi               10.1021/ic700632f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H29 N3 O2 Pd, C4 H8 O'
_chemical_formula_sum            'C34 H37 N3 O3 Pd'
_chemical_formula_weight         642.07
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                64.99(6)
_cell_angle_beta                 73.74(11)
_cell_angle_gamma                84.03(13)
_cell_formula_units_Z            2
_cell_length_a                   11.05(3)
_cell_length_b                   11.334(7)
_cell_length_c                   13.356(7)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.079
_cell_measurement_theta_min      4.262
_cell_volume                     1455(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_type   'multi-scan, SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
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_refine_diff_density_max         0.604
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+4.6368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3746
_reflns_number_total             5048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700632f-file002.cif
_cod_data_source_block           zhpd02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339712