A linear single-molecule magnet based on [Ru(III)(CN)6]3-.
Pedersen, Kasper S.; Dreiser, Jan; Nehrkorn, Joscha; Gysler, Maren; Schau-Magnussen, Magnus; Schnegg, Alexander; Holldack, Karsten; Bittl, Robert; Piligkos, Stergios; Weihe, Høgni; Tregenna-Piggott, Philip; Waldmann, Oliver; Bendix, Jesper; Chemical communications (Cambridge, England) 47 (2011) 6918–6920; doi:10.1039/c1cc12158h

data_7112671
_publ_section_title
;
 A linear single-molecule magnet based on [Ru(III)(CN)6]3-.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6918
_journal_page_last               6920
_journal_paper_doi               10.1039/c1cc12158h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C40 H32 Br4 Mn2 N10 O6 Ru, C8 H20 N'
_chemical_formula_sum            'C48 H52 Br4 Mn2 N11 O6 Ru'
_chemical_formula_weight         1409.60
_chemical_name_common
;
Tetraethylammonium (bis((N,N'-Bis(5-
bromosalicylidene)ethylenediamine)(methanol)manganese(iii)) mu-
(hexacyanidoruthenate(iii)))
;
_chemical_name_systematic
;
Tetraethylammonium
{bis[(N,N'-Bis(5-bromosalicylidene)ethylenediamine)(methanol)manganese(iii)]
\m-[hexacyanidoruthenate(iii)]}
;
_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                 115.318(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3004(16)
_cell_length_b                   15.5434(18)
_cell_length_c                   15.689(3)
_cell_measurement_reflns_used    57348
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      1.83
_cell_volume                     2711.5(7)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            130903
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0152P)^2^+3.1455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                7878
_reflns_number_total             9444
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc12158h.txt
_cod_data_source_block           MnRuMn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2711.5(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7112671