Synthesis and characterization of {[CuI3Sn2(OBut)6]+[CuII(hfac)3]-} - A heterometallic cluster with unique triangular copper(I) core
Craig M. Lieberman; Volodimir D. Vreshch; Alexander S. Filatov; Evgeny V. Dikarev; Inorganica Chimica Acta 424 (2015) 156–161; doi:

data_1518815
_publ_section_title
;
 Synthesis and characterization of {[CuI3Sn2(OBut)6]+[CuII(hfac)3]-} - A
 heterometallic cluster with unique triangular copper(I) core
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              156
_journal_page_last               161
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         'C24 H54 Cu3 Sn2 O6, C15 H3 Cu F18 O6'
_chemical_formula_sum            'C39 H57 Cu4 F18 O12 Sn2'
_chemical_formula_weight         1551.47
_chemical_melting_point          424.15(1)
_chemical_name_systematic
; 
Hexakis(\m~2~-t-butoxo)-tri-copper(i)-di-tin(ii) 
tris(hexafluoroacetylacetonato)-copper(ii) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.293(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6424(17)
_cell_length_b                   13.1149(12)
_cell_length_c                   23.982(2)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      3.02
_cell_volume                     5655.8(9)
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-08 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-08 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            199545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2012/1 (Bruker AXS Inc.)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.376
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0389P)^2^+69.6722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                6675
_reflns_number_total             7373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2015-424-156-161.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        5655.9(9)
_cod_database_code               1518815