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_4320146
_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            'C132 H200 Cu29 P9 Te21'
_chemical_formula_weight         6587.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.830(3)
_cell_length_b                   18.193(2)
_cell_length_c                   30.101(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      1.75
_cell_volume                     10685(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1728
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62513
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    5.726
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.75mm
_exptl_crystal_size_mid          0.17mm
_exptl_crystal_size_min          0.17mm
_refine_diff_density_max         3.286
_refine_diff_density_min         -3.233
_refine_diff_density_rms         0.352
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         17447
_refine_ls_number_restraints     813
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+80.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                15150
_reflns_number_total             17447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001260k_5.cif
_cod_data_source_block           john98
_cod_original_cell_volume        10685(2)
_cod_database_code               4320146