Capture of Ni^II^, Cu^I^ and Zn^II^ by thiolate sulfurs of an N~2~S~2~Ni complex: A role for a metallothiolate ligand in the acetyl-coenzyme A synthase active site
Golden, Melissa L.; Rampersad, Marilyn V.; Reibenspies, Joseph H.; Darensbourg, Marcetta Y.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1824–1825; doi:10.1039/b304884p

data_7113500
_publ_section_title
;
 Capture of Ni^II^, Cu^I^ and Zn^II^ by thiolate sulfurs of an N~2~S~2~Ni
 complex: A role for a metallothiolate ligand in the acetyl-coenzyme A
 synthase active site
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1824
_journal_page_last               1825
_journal_paper_doi               10.1039/b304884p
_journal_year                    2003
_chemical_formula_sum            'C38 H80 Br2 Cu2 N6 Ni3 O2 S6'
_chemical_formula_weight         1308.47
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/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            8
_cell_length_a                   26.1834(13)
_cell_length_b                   26.1834(13)
_cell_length_c                   15.5725(9)
_cell_measurement_temperature    110(2)
_cell_volume                     10676.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1329
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27161
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.592
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5392
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      5.347
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                3612
_reflns_number_total             4799
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103822
_cod_data_source_file            b304884p.txt
_cod_data_source_block           mr02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7113500