[NBnMe3]2[Fe2Cu4(SePri)8Cl2] and [NBnMe3]2[Fe3Cu(SePri)6Cl3], novel heterometallic chalcogenolate complexes with dodecahedral and octahedral selenium cages
Lackmann, Jörg; Hauptmann, Ralf; Weißgräber, Stefan; Henkel, Gerald; Chemical Communications  (1999) 1995–; doi:10.1039/a905134a

data_7110640
_publ_section_title
;
 [NBnMe3]2[Fe2Cu4(SePri)8Cl2] and [NBnMe3]2[Fe3Cu(SePri)6Cl3], novel
 heterometallic chalcogenolate complexes with dodecahedral and octahedral
 selenium cages
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1995
_journal_paper_doi               10.1039/a905134a
_journal_year                    1999
_chemical_formula_sum            'C38 H74 Cl3 Cu Fe3 N2 Se6'
_chemical_formula_weight         1370.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.890(3)
_cell_length_b                   12.191(3)
_cell_length_c                   41.782(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     5513(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   psi-scan
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.175
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8558
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+24.1133P] ,  P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                4798
_reflns_number_total             8558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905134asup1.cif
_cod_data_source_block           (1)
_cod_original_sg_symbol_H-M      'P21 /n'
_cod_database_code               7110640