A One-Hole Cu<sub>4</sub>S Cluster with N<sub>2</sub>O Reductase Activity: A Structural and Functional Model for Cu<sub>Z</sub>.
Johnson, Brittany J.; Antholine, William E.; Lindeman, Sergey V.; Graham, Michael J.; Mankad, Neal P.; Journal of the American Chemical Society 138 (2016) 13107–13110; doi:10.1021/jacs.6b05480

data_4130641
_publ_section_title
;
 A One-Hole Cu<sub>4</sub>S Cluster with N<sub>2</sub>O Reductase
 Activity: A Structural and Functional Model for Cu<sub>Z</sub>.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13107
_journal_page_last               13110
_journal_paper_doi               10.1021/jacs.6b05480
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C38 H46 Cu N4 S2'
_chemical_formula_weight         686.45
_chemical_name_common            CuS2NCN2
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9942(12)
_cell_length_b                   22.9942(12)
_cell_length_c                   15.5128(8)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.4578
_cell_measurement_theta_min      2.3729
_cell_volume                     8202.1(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SmartX2S'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37010
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.404
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                2775
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05480_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        8202.1(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4130641
_shelx_res_checksum              85370
_shelx_hkl_checksum              10748