Oxidation of a [Cu<sub>2</sub>S] complex by N<sub>2</sub>O and CO<sub>2</sub>: insights into a role of tetranuclearity in the Cu<sub>Z</sub> site of nitrous oxide reductase.
Bagherzadeh, Sharareh; Mankad, Neal P.; Chemical communications (Cambridge, England) 54 (2018) 1097–1100; doi:10.1039/c7cc09067f

data_7121118
_publ_section_title
;
 Oxidation of a [Cu<sub>2</sub>S] complex by N<sub>2</sub>O and
 CO<sub>2</sub>: insights into a role of tetranuclearity in the
 Cu<sub>Z</sub> site of nitrous oxide reductase.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1097
_journal_page_last               1100
_journal_paper_doi               10.1039/c7cc09067f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C73 H65 Cu N2 O2'
_chemical_formula_weight         1065.81
_chemical_name_systematic        IPr*CuOH
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-06-21 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.238(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7160(14)
_cell_length_b                   18.419(2)
_cell_length_c                   24.254(2)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.6976
_cell_measurement_theta_min      2.2095
_cell_volume                     5676.3(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91459
_diffrn_reflns_theta_full        24.43
_diffrn_reflns_theta_max         24.43
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.750
_refine_diff_density_min         -1.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9141
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0843P)^2^+19.3972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                7300
_reflns_number_total             9141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09067f3.cif
_cod_data_source_block           cnmsb1
_cod_depositor_comments
'Adding full bibliography for 7121118--7121120.cif.'
_cod_database_code               7121118
_shelx_res_checksum              18521