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_7110832
_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 As2 Mn2 N4'
_chemical_formula_weight         778.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.336(2)
_cell_length_b                   17.095(6)
_cell_length_c                   20.506(5)
_cell_measurement_temperature    223(2)
_cell_volume                     3515.8(17)
_computing_cell_refinement       'Bruker XSCANS '
_computing_data_collection       'Bruker XSCANS '
_computing_data_reduction        'Bruker XSCANS '
_computing_molecular_graphics    'Bruker SHELXTL '
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P$'
_diffrn_measurement_method       theta/2theta
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6294
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.3445
_exptl_absorpt_correction_T_min  0.2738
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.759
_refine_ls_shift/su_mean         0.094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+35.6456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                3271
_reflns_number_total             4893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910196isup1.cif
_cod_data_source_block           mx401
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3515.9(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110832