Trialkylphosphine-Stabilized Copper-Phenyltellurolate Complexes: From Small Molecules to Nanoclusters via Condensation Reactions
Marty W. DeGroot; Michael W. Cockburn; Mark S. Workentin; John F. Corrigan; Inorganic Chemistry 40 (2001) 4678–4685; doi:10.1021/ic001260k

data_4320145
_publ_section_title
;
 Trialkylphosphine-Stabilized Copper-Phenyltellurolate Complexes: From
 Small Molecules to Nanoclusters via Condensation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4678
_journal_page_last               4685
_journal_paper_doi               10.1021/ic001260k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C72 H120 Cu12 P6 Te9'
_chemical_formula_weight         3082.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.3450(10)
_cell_length_b                   15.3450(10)
_cell_length_c                   24.412(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.27
_cell_volume                     4978.1(6)
_computing_cell_refinement       'STOE IPDS CELL SOFTWARE'
_computing_data_collection       'STOE IPDS COLLECT SOFTWARE'
_computing_data_reduction        'STOE IPDS INTEGRATE SOFTWARE'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Phi frames'
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22614
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    5.221
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.53mm
_exptl_crystal_size_mid          0.19mm
_exptl_crystal_size_min          0.19mm
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+32.8463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                2637
_reflns_number_total             3293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001260k_4.cif
_cod_data_source_block           john91a
_cod_database_code               4320145