The paramagnetic, heterometallic manganese cubanes [{E2(NCy)4}(MnCp)2] (Cy = C6H11, Cp = C5H5, E = As, Sb)
Bashall, Alan; McPartlin, Mary; Beswick, Michael A.; Kidd, Sara J.; Palmer, Julie S.; Raithby, Paul R.; Rawson, Jeremy M.; Wright, Dominic S.; Ehlenberg, Helmut; Chemical Communications  (2000) 749–; doi:10.1039/a910196i

data_7110833
_publ_section_title
;
 The paramagnetic, heterometallic manganese cubanes [{E2(NCy)4}(MnCp)2]
 (Cy = C6H11, Cp = C5H5, E = As, Sb)
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              749
_journal_paper_doi               10.1039/a910196i
_journal_year                    2000
_chemical_formula_sum            'C34 H54 Mn2 N4 Sb2'
_chemical_formula_weight         872.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.775(2)
_cell_length_b                   11.775(2)
_cell_length_c                   26.095(5)
_cell_measurement_temperature    180(2)
_cell_volume                     3618.1(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       KappaCCD
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5231
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.187
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.424
_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_all   1.185
_refine_ls_goodness_of_fit_obs   0.804
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_restrained_S_obs      0.804
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_obs          0.0277
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1256
_refine_ls_wR_factor_obs         0.0786
_reflns_number_observed          2983
_reflns_number_total             3156
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a910196isup1.cif
_cod_data_source_block           dw9916
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where 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^)+(0.0713P)^2^+0.0000P] where 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      P4(1)2(1)2
_cod_database_code               7110833