Copper(I) Arenethiolates with Intramolecular Coordination and the Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear [Cu3(S-1-C10H6NMe2-8)2(C\τbCtBu)]2
Maurits D. Janssen; Johannes G. Donkervoort; Sofia B. van Berlekom; Anthony L. Spek; David M. Grove; Gerard van Koten; Inorganic Chemistry 35 (1996) 4752–4763; doi:10.1021/ic951664q

data_4323870
_publ_section_title
;
 Copper(I) Arenethiolates with Intramolecular Coordination and the
 Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray
 Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric
 [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear
 [Cu3(S-1-C10H6NMe2-8)2(C\\tbCtBu)]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4752
_journal_page_last               4763
_journal_paper_doi               10.1021/ic951664q
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C279 H279 Cu18 N18 S18'
_chemical_formula_weight         5605.4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                67.320(13)
_cell_angle_beta                 76.180(12)
_cell_angle_gamma                81.226(12)
_cell_formula_units_Z            2
_cell_length_a                   16.081(2)
_cell_length_b                   26.650(4)
_cell_length_c                   32.747(6)
_cell_measurement_temperature    150(2)
_cell_volume                     12545(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_av_sigmaI/netI    0.4307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29536
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    1.698
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             5694
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.907
_refine_ls_goodness_of_fit_obs   1.227
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         28749
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      0.901
_refine_ls_restrained_S_obs      1.200
_refine_ls_R_factor_all          0.3385
_refine_ls_R_factor_obs          0.1183
_refine_ls_shift/esd_max         -1.425
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1049P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3059
_refine_ls_wR_factor_obs         0.2286
_reflns_number_observed          9344
_reflns_number_total             28749
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951664q_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1049P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1049P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12545.3(34)
_cod_database_code               4323870