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_7020264
_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 Er2 Mn2 N24 O18, H2 O1, (C2 H3 N1)11'
_chemical_formula_sum            'C46 H51 Er2 Mn2 N35 O19'
_chemical_formula_weight         1842.62
_chemical_name_common            '[Er2Mn2(ccnm)6(dcnm)2(H2O)2(O)2]'
_chemical_name_systematic
;
[Bis(aqua)hexakis(carbamoylcyanonitrosomethanido)bis
(dicyanonitrosomethanido)bis(oxo)dimanganese(III)dierbium
(III)].undecaacetonitrile.monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.147(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0111(4)
_cell_length_b                   14.0491(3)
_cell_length_c                   23.3703(4)
_cell_measurement_reflns_used    25279
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.68
_cell_volume                     7804.0(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25279
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.6003
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.230
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0487
_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          0.1292
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                6859
_reflns_number_total             8902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31144e.txt
_cod_data_source_block           AC4482.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_sg_symbol_H-M      C2/c
_cod_database_code               7020264