Effect of a Tridentate Ligand on the Structure, Electronic Structure, and Reactivity of the Copper(I) Nitrite Complex: Role of the Conserved Three-Histidine Ligand Environment of the Type-2 Copper Site in Copper-Containing Nitrite Reductases
Masato Kujime; Chiemi Izumi; Masaaki Tomura; Masahiko Hada; Hiroshi Fujii; Journal of the American Chemical Society 130 (2008) 6088–6098; doi:10.1021/ja075575b

data_4107755
_publ_section_title
;
 Effect of a Tridentate Ligand on the Structure, Electronic Structure, and
 Reactivity of the Copper(I) Nitrite Complex: Role of the Conserved
 Three-Histidine Ligand Environment of the Type-2 Copper Site in
 Copper-Containing Nitrite Reductases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6088
_journal_page_last               6098
_journal_paper_doi               10.1021/ja075575b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C22 H34 Cu N7 O3 '
_chemical_formula_sum            'C22 H34 Cu N7 O3'
_chemical_formula_weight         508.10
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 108.558(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.817(3)
_cell_length_b                   16.056(5)
_cell_length_c                   9.010(3)
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1209.2(7)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.9767
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11774
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.624
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2810
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                2711
_reflns_number_total             2810
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja075575b-file004.cif
_cod_data_source_block           '_TICiPr'
_cod_original_cell_volume        1209.1(7)
_cod_original_formula_sum        'C22 H34 Cu N7 O3 '
_cod_database_code               4107755