Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
Chandan Mukherjee; Thomas Weyhermüller; Eberhard Bothe; Phalguni Chaudhuri; Inorganic Chemistry 47 (2008) 11620–11632; doi:10.1021/ic8011734

data_4306333
_publ_section_title
;
Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating
N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11620
_journal_page_last               11632
_journal_paper_doi               10.1021/ic8011734
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C82 H102 N4 O6 V2], 1.25 CH2CL2'
_chemical_formula_sum            'C83.25 H104.5 Cl2.5 N4 O6 V2'
_chemical_formula_weight         1447.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.534(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.6897(6)
_cell_length_b                   24.5174(7)
_cell_length_c                   27.9324(9)
_cell_measurement_temperature    100(2)
_cell_volume                     15704.2(9)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1047 images at 0.5 deg. stepwise rotation in phi and omega, 52 sec./frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114758
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             6148
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1798
_refine_ls_number_reflns         20469
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+41.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                15299
_reflns_number_total             20469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011734_si_001_6.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+41.2540P] 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^)+(0.0550P)^2^+41.2540P] 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        15704.2(8)
_cod_original_formula_sum        'C83.25 H104.50 Cl2.50 N4 O6 V2'
_cod_database_code               4306333