Two enantiomers of [Cu3(mnt)3]3− as ligands to Cu(i) or Ag(i) in building [Cu6M2(mnt)6]4− complexes (M = Cu or Ag) with the reversal of the reaction by X− (X = Cl, Br)
Maiti, Biplab K.; Pal, Kuntal; Sarkar, Sabyasachi; Dalton Transactions  (2008) 1003–1008; doi:10.1039/b714550k

data_7003229
_publ_section_title
;
 Two enantiomers of [Cu3(mnt)3]3&#x2212; as ligands to Cu(i) or Ag(i)
 in building [Cu6M2(mnt)6]4&#x2212; complexes (M = Cu or Ag) with the
 reversal of the reaction by X&#x2212; (X = Cl, Br)
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1003
_journal_page_last               1008
_journal_paper_doi               10.1039/b714550k
_journal_year                    2008
_chemical_formula_moiety         '3(C16 H36 N), C12 Cu3 N6 S6'
_chemical_formula_sum            'C60 H108 Cu3 N9 S6'
_chemical_formula_weight         1338.62
_chemical_name_common
;Tetrabutylammonium tris(2,2-dicyano-1,1-ethenedithiolato)tris-
cuprate(i)
;
_chemical_name_systematic
'Tetrabutylammonium tris(2,2-dicyano-1,1-ethenedithiolato)tris-cuprate(I)'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 113.2850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   23.8615(14)
_cell_length_b                   16.7245(10)
_cell_length_c                   29.5431(18)
_cell_measurement_temperature    100(2)
_cell_volume                     10829.5(11)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, Ortep'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.2607
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72060
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2107
_refine_ls_number_reflns         49349
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+30.5231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                22223
_reflns_number_total             49349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714550k.txt
_cod_data_source_block           9sepb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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_sg_symbol_H-M      'P 21'
_cod_database_code               7003229