Chemical Issues Addressing the Construction of the Distal Ni[Cysteine-Glycine-Cysteine]2-Site of Acetyl CoA Synthase: Why Not Copper?
Kayla N. Green; Scott M. Brothers; Boram Lee; Marcetta Y. Darensbourg; David A. Rockcliffe; Inorganic Chemistry 48 (2009) 2780–2792; doi:10.1021/ic801628r

data_4301764
_publ_section_title
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Chemical Issues Addressing the Construction of the Distal
Ni[Cysteine-Glycine-Cysteine]2-Site of Acetyl CoA Synthase: Why Not
Copper?
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2780
_journal_page_last               2792
_journal_paper_doi               10.1021/ic801628r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H38 Cu0.5 N3 O4 S2'
_chemical_formula_weight         456.40
_chemical_name_common            '[NEt4]2[Cu(emi)]'
_chemical_name_systematic
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_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.021(2)
_cell_length_b                   21.893(6)
_cell_length_c                   19.809(6)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3478.5(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      60(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8136
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.588
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1337P)^2^+8.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2681
_reflns_number_gt                817
_reflns_number_total             1306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801628r_si_002_2.cif
_cod_data_source_block           kg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3478.8(17)
_cod_original_formula_sum        'C18 H38 Cu0.50 N3 O4 S2'
_cod_database_code               4301764