Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the Nitrous Oxide Reductase Active Site, CuZ*.
Johnson, Brittany J.; Lindeman, Sergey V.; Mankad, Neal P.; Inorganic chemistry 53 (2014) 10611–10619; doi:10.1021/ic501720h

data_4341477
_publ_section_title
;
 Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the
 Nitrous Oxide Reductase Active Site, CuZ*.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10611
_journal_page_last               10619
_journal_paper_doi               10.1021/ic501720h
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C84 H82 Cu3 F6 I2 N3 O6 P7'
_chemical_formula_weight         2004.73
_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
_cell_angle_alpha                107.3385(16)
_cell_angle_beta                 101.4419(15)
_cell_angle_gamma                98.1390(16)
_cell_formula_units_Z            2
_cell_length_a                   13.0898(6)
_cell_length_b                   18.5702(10)
_cell_length_c                   19.7003(10)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      26.6117
_cell_measurement_theta_min      2.2367
_cell_volume                     4376.0(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59232
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         17542
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.033
_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^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                11068
_reflns_number_total             17542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501720h_si_002.cif
_cod_data_source_block           I
_cod_database_code               4341477
_shelx_res_checksum              98496
_shelx_hkl_checksum              94743