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_4339713
_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
'0.90 (C36 H34 N4 Ni O), 0.10 (C30 H29 N3 Ni O2), 0.10 (C H2 Cl2)'
_chemical_formula_sum            'C35.5 H33.7 Cl0.2 N3.9 Ni O1.1'
_chemical_formula_weight         598.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.069(6)
_cell_length_b                   24.496(16)
_cell_length_c                   10.616(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.460
_cell_measurement_theta_min      3.533
_cell_volume                     2903(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37951
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   'multi-scan, SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very long needle'
_exptl_crystal_F_000             1257
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0000P)^2^+6.3947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                3606
_reflns_number_total             5101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700632f-file001.cif
_cod_data_source_block           zhniox
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_original_formula_sum        'C35.50 H33.70 Cl0.20 N3.90 Ni O1.10'
_cod_database_code               4339713