Synthesis, Structure, and Theoretical Study of the Nonclassical [CuTe7]3- Anion
Perumal Sekar; Frederick P. Arnold; James A. Ibers; Inorganic Chemistry 41 (2002) 577–581; doi:10.1021/ic011092b

data_4317524
_publ_section_title
;
 Synthesis, Structure, and Theoretical Study of the Nonclassical [CuTe7]3-
 Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              577
_journal_page_last               581
_journal_paper_doi               10.1021/ic011092b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C56 H60 Cu N P2 Te7'
_chemical_formula_weight         1765.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.32(3)
_cell_angle_beta                 80.17(3)
_cell_angle_gamma                75.63(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9507(18)
_cell_length_b                   14.714(3)
_cell_length_c                   23.277(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2925.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34755
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.885
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0401
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                9425
_reflns_number_total             13696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011092b.cif
_cod_data_source_block           cute7
_cod_original_cell_volume        2925.3(10)
_cod_database_code               4317524