Ln(III)2Mn(III)2 heterobimetallic "butterfly" complexes displaying antiferromagnetic coupling (Ln = Eu, Gd, Tb, Er).
Chesman, Anthony S. R.; Turner, David R.; Berry, Kevin J.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.; Deacon, Glen B.; Batten, Stuart R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11402–11412; doi:10.1039/c2dt31144e

data_7020266
_publ_section_title
;
 Ln(III)2Mn(III)2 heterobimetallic &quot;butterfly&quot; complexes
 displaying antiferromagnetic coupling (Ln = Eu, Gd, Tb, Er).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11402
_journal_page_last               11412
_journal_paper_doi               10.1039/c2dt31144e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C24 H16 Gd2 Mn2 N24 O18, 3(H2 O), 8(C2 H3 N)'
_chemical_formula_sum            'C40 H46 Mn2 N32 O21 Tb2'
_chemical_formula_weight         1738.81
_chemical_name_common            '[Tb2Mn2(O)2(ccnm)6(dcnm)2(H2O)2].3H2O.8MeCN'
_chemical_name_systematic
;
[Bis(aqua)hexakis(carbamoylcyanonitrosomethanide)bis
(dicyanonitrosomethanide)bis(oxo)dimanganese(III)diterbium
(III)].trihydrate.octaacetonitrile
;
_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                90.072(2)
_cell_angle_beta                 112.601(2)
_cell_angle_gamma                90.587(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0839(5)
_cell_length_b                   13.5201(6)
_cell_length_c                   13.5658(6)
_cell_measurement_reflns_used    29515
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.22
_cell_volume                     2045.97(16)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29515
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.6806
_exptl_absorpt_correction_T_min  0.4222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.516
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.167
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0411
_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 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                8515
_reflns_number_total             9360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31144e.txt
_cod_data_source_block           C:\TbMn\P-1.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        2045.97(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020266