Trialkylphosphine-Stabilized Copper(I) Dialkylaluminum(III) Ethanedithiolate Complexes: Single-Source Precursors and a Novel Modification of Copper Aluminum Disulfide.
Kischel, Marcus; Dornberg, Gregor; Krautscheid, Harald; Inorganic chemistry 53 (2014) 1614–1623; doi:10.1021/ic402675w

data_4337388
_publ_section_title
;
 Trialkylphosphine-Stabilized Copper(I) Dialkylaluminum(III)
 Ethanedithiolate Complexes: Single-Source Precursors and a Novel
 Modification of Copper Aluminum Disulfide.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1614
_journal_page_last               1623
_journal_paper_doi               10.1021/ic402675w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_analytical     'C38 H86 Al2 Cu2 P2 S4'
_chemical_formula_moiety         'C38 H86 Al2 Cu2 P2 S4'
_chemical_formula_structural     'C38 H86 Al2 Cu2 P2 S4'
_chemical_formula_sum            'C38 H86 Al2 Cu2 P2 S4'
_chemical_formula_weight         914.340
_chemical_name_systematic
;
 bis(\m~3~-1,2-dithiolatoethane-S,S,S',S')-tetra(2-methylpropan-2-ido)
-bis(triisopropylphosphine)-dicopper(+1)-dialuminium(+3)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.0730(30)
_cell_angle_beta                 78.3526(26)
_cell_angle_gamma                84.3666(27)
_cell_formula_units_Z            1
_cell_length_a                   8.75291(34)
_cell_length_b                   12.0455(4)
_cell_length_c                   13.3844(5)
_cell_measurement_temperature    293
_cell_volume                     1263.12(9)
_computing_cell_refinement       'GSAS (A. Larson, 2004)'
_computing_data_collection       'WinXPOW (STOE & Cie GmbH, 2009)'
_computing_molecular_graphics    'Diamond 3.2i (K. Brandenburg, 2012)'
_computing_publication_material  'GSAS (A. Larson, 2004)'
_computing_structure_refinement  'GSAS (A. Larson, 2004)'
_computing_structure_solution    'EXPO2009 (C. Giacovazzo, 2009)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'STOE STADI-P'
_diffrn_radiation_monochromator  'Ge 220'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540598
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    3.681
_pd_block_diffractogram_id       '[iPr3PCuSC2H4SAltBu2]2'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        89.99
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        8700
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        89.93
_pd_proc_2theta_range_min        3.0
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    52.3385     2:   -31.2460     3:    3.62729     4:    7.77286    
      5:   -7.54984     6:    2.24922     7:    1.77980     8:   -2.67216    
      9:  -0.660987    10:    2.69713    11:   -2.50999    12:    1.20737    
     13:    1.85758    14:   -2.60462    15:    1.44365    16:   0.572321    
     17:   -1.73464    18:    1.87090    19:  -0.246712    20:  -0.912317    
     21:   0.986005    22:  -2.309140E-0223:   -1.03914    24:   0.988403    
;
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0870
_pd_proc_ls_prof_wR_expected     0.1084
_pd_proc_ls_prof_wR_factor       0.1141
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10.5
_pd_spec_size_equat              0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_restraints     58
_refine_ls_R_Fsqd_factor         0.1413
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic402675w_si_006.cif
_cod_data_source_block           '[iPr3PCuSC2H4SAltBu2]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (51
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (44
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1263.12(8)
_cod_database_code               4337388