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_4001356
_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            'C30 H72 Cu6 P2 S6'
_chemical_formula_weight         1068.42
_chemical_name_systematic
; 
 Hexakis-tert-butylthiolatobistrimethylphosphinehexacopper(I) 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 93.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7396(10)
_cell_length_b                   10.7984(10)
_cell_length_c                   20.278(2)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      1.89
_cell_volume                     2347.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20830
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.82914
_exptl_absorpt_correction_T_min  0.66153
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.135(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         10762
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                9189
_reflns_number_total             10762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0700504si20070107_061231.cif
_cod_data_source_block           ellips
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4001356