Redox Characteristics of Nickel and Palladium Complexes of the Open-Chain Tetrapyrrole Octaethylbilindione: A Biliverdin Model
Pamela A. Lord; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 39 (2000) 1128–1134; doi:10.1021/ic9910209

data_4300169
_publ_section_title
;
Redox Characteristics of Nickel and Palladium Complexes of the Open-Chain
Tetrapyrrole Octaethylbilindione: A Biliverdin Model
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1128
_journal_page_last               1134
_journal_paper_doi               10.1021/ic9910209
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C35 H43 N4 O2 Pd'
_chemical_formula_weight         658.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 116.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.274(3)
_cell_length_b                   18.655(4)
_cell_length_c                   14.114(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      16.07
_cell_measurement_theta_min      4.37
_cell_volume                     3141.3(14)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2198
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        '< 0.1'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 XABS2:  an empirical absorption correction program.  Parkin, S.;
 Moezzi, B.; Hope, H.  J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+8.8395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1715
_reflns_number_total             2030
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        3141.3(11)
_cod_database_code               4300169