Modeling biological copper clusters: synthesis of a tricopper complex, and its chloride- and sulfide-bridged congeners.
Di Francesco, Gianna N.; Gaillard, Aleth; Ghiviriga, Ion; Abboud, Khalil A.; Murray, Leslie J.; Inorganic chemistry 53 (2014) 4647–4654; doi:10.1021/ic500333p

data_4338153
_publ_section_title
;
 Modeling biological copper clusters: synthesis of a tricopper complex,
 and its chloride- and sulfide-bridged congeners.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4647
_journal_page_last               4654
_journal_paper_doi               10.1021/ic500333p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C45 H63 N6 S1 Cu3, 0.65(C6 H6), 0.35(C4 H8 O1)'
_chemical_formula_sum            'C50.3 H69.7 Cu3 N6 O0.35 S'
_chemical_formula_weight         986.70
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-08-27 # Formatted by publCIF
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
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_cell_length_b                   11.5366(7)
_cell_length_c                   21.810(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.46
_cell_volume                     4805.9(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36375
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             2077
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                8885
_reflns_number_total             10236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic500333p_si_002.cif
_cod_data_source_block           gian23
_cod_depositor_comments
'Adding full bibliography for 4338153--4338154.cif.'
_cod_original_cell_volume        4806.0(6)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C50.30 H69.70 Cu3 N6 O0.35 S'
_cod_database_code               4338153