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_7121119
_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            'C158.5 H154 Cu2 N4 S3'
_chemical_formula_weight         2200.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-01-08 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.864(10)
_cell_length_b                   28.131(11)
_cell_length_c                   18.999(7)
_cell_measurement_reflns_used    7281
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      24.8173
_cell_measurement_theta_min      2.2961
_cell_volume                     14358(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2106
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91297
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4956
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         17085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.001
_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^+0.8965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2875
_reflns_number_gt                7281
_reflns_number_total             17085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09067f3.cif
_cod_data_source_block           cnmsb9
_cod_depositor_comments
'Adding full bibliography for 7121118--7121120.cif.'
_cod_original_cell_volume        14358.(9)
_cod_original_formula_sum        'C158.50 H154 Cu2 N4 S3'
_cod_database_code               7121119
_shelx_res_checksum              31110
_shelx_fab_checksum              1682