Reduction of Nitrous Oxide to Dinitrogen by a Mixed Valent Tricopper-Disulfido Cluster
Itsik Bar-Nahum; Aalo K. Gupta; Stefan M. Huber; Mehmed Z. Ertem; Christopher J. Cramer; William B. Tolman; Journal of the American Chemical Society 131 (2009) 2812–2814; doi:10.1021/ja808917k

data_4103980
_publ_contact_author_address
;Department of Chemistry and Center for Metals in Biocatalysis
University of Minnesota
207 Pleasant Street SE
Minneapolis, Minnesota 55455 (USA)
;
_publ_contact_author_email       tolman@umn.edu
_publ_contact_author_fax         '(+1) 612-624-7029'
_publ_contact_author_name        'Professor William B. Tolman'
_publ_contact_author_phone       '(+1) 612-625-4061'
_publ_section_title
;
 Reduction of Nitrous Oxide to Dinitrogen by a Mixed Valent
 Tricopper-Disulfido Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2812
_journal_page_last               2814
_journal_paper_doi               10.1021/ja808917k
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C18 H42 Cu2 N6 S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H42 Cu2 F6 N6 O6 S4'
_chemical_formula_weight         831.92
_chemical_name_common            08036
_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                 92.565(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.696(2)
_cell_length_b                   8.497(2)
_cell_length_c                   22.674(6)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.47
_cell_volume                     1673.7(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14373
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.9244
_exptl_absorpt_correction_T_min  0.7406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, G. Sheldrick, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0351P)^2^+12.3433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                2390
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808917k_si_002.cif
_cod_data_source_block           08036tt
_cod_original_cell_volume        1673.6(8)
_cod_database_code               4103980