[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_7110641
_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            'C44 H88 Cl2 Cu4 Fe2 N2 Se8'
_chemical_formula_weight         1713.60
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.29(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.832(2)
_cell_length_b                   16.450(3)
_cell_length_c                   26.524(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     6242.4(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    5.575
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   psi-scan
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4815
_refine_ls_R_factor_obs          0.0714
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+91.3564P], P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1879
_reflns_number_observed          3187
_reflns_number_total             4815
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905134asup1.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+91.3564P], P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+91.3564P], P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7110641