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_7121120
_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            'C163 H164 Cu2 N4 O8 S'
_chemical_formula_weight         2232.6
_chemical_name_common            Cu2SO4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                103.713(2)
_cell_angle_beta                 107.0616(19)
_cell_angle_gamma                90.105(2)
_cell_formula_units_Z            4
_cell_length_a                   22.1927(19)
_cell_length_b                   22.3352(19)
_cell_length_c                   26.585(2)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.3552
_cell_measurement_theta_min      2.1757
_cell_volume                     12202.4(17)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3306
_diffrn_reflns_av_unetI/netI     0.2309
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            293601
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2691
_refine_ls_number_reflns         35056
_refine_ls_number_restraints     6322
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.3072
_refine_ls_R_factor_gt           0.1974
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+187.5015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4010
_refine_ls_wR_factor_ref         0.4568
_reflns_number_gt                16177
_reflns_number_total             35056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09067f3.cif
_cod_data_source_block           sulfate
_cod_depositor_comments
'Adding full bibliography for 7121118--7121120.cif.'
_cod_original_cell_volume        12202.4(18)
_cod_database_code               7121120
_shelx_res_checksum              38469
_shelx_fab_checksum              53084