Copper(I)tert-Butylthiolato Clusters as Single-Source Precursors for High-Quality Chalcocite Thin Films: Precursor Chemistry in Solution and the Solid State
Schneider, Sven; Dzudza, Alma; Raudaschl-Sieber, Gabriele; Marks, Tobin J.; Chemistry of Materials 19 (2007) 2768–; doi:10.1021/cm0700504

data_4001355
_publ_section_title
;
 Copper(I)tert-Butylthiolato Clusters as Single-Source Precursors for
 High-Quality Chalcocite Thin Films:&#x00A0; Precursor Chemistry in
 Solution and the Solid State
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2768
_journal_paper_doi               10.1021/cm0700504
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C40 H58 Cu6 O P4 S6'
_chemical_formula_weight         1292.66
_chemical_name_systematic
; 
 Tetrakistrimethylphosphinecopper(I)hexakis-tert-butylthiolatopentacuprate(I) 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.346(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.353(4)
_cell_length_b                   18.319(4)
_cell_length_c                   20.182(5)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      1.11
_cell_volume                     6766(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17362
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.156
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         17362
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                11166
_reflns_number_total             17362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0700504si20070107_061205.cif
_cod_data_source_block           s25q1m5
_cod_original_formula_sum        'C20 H49 Cu3 O0.50 P2 S3'
_cod_database_code               4001355