Chromium(IV)-Peroxo Complex Formation and Its Nitric Oxide Dioxygenase Reactivity
Atsutoshi Yokoyama; Jung Eun Han; Jaeheung Cho; Minoru Kubo; Takashi Ogura; Maxime A. Siegler; Kenneth D. Karlin; Wonwoo Nam; Journal of the American Chemical Society 134 (2012) 15269–15272; doi:10.1021/ja307384e

data_4118654
_publ_section_title
;
 Chromium(IV)-Peroxo Complex Formation and Its Nitric Oxide Dioxygenase
 Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15269
_journal_page_last               15272
_journal_paper_doi               10.1021/ja307384e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(C12 H30 Cr N4 O3), 5(H2 O), 4(Cl), O'
_chemical_formula_sum            'C24 H70 Cl4 Cr2 N8 O12'
_chemical_formula_weight         908.68
_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                84.462(2)
_cell_angle_beta                 78.305(2)
_cell_angle_gamma                87.034(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7470(3)
_cell_length_b                   13.3414(4)
_cell_length_c                   17.9670(6)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.32
_cell_volume                     2042.48(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2003'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.1416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                4537
_reflns_number_total             7203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja307384e_si_003.cif
_cod_data_source_block           2prime
_cod_database_code               4118654