Trinuclear magnetic clusters based on cyanide metal complexes: synthesis, crystal structures, and magnetic properties of four new [Mn<small><sup>II</sup></small><small><sub>2</sub></small>M<small><sup>III</sup></small>] complexes (M = Cr, Fe, Co)
Carmen Paraschiv; Marius Andruh; Yves Journaux; Zdirad Žak; Nathalie Kyritsakas; Louis Ricard; Journal of Materials Chemistry 16 (2006) 2660–; doi:10.1039/b602055k

data_7203315
_publ_section_title
;
 Trinuclear magnetic clusters based on cyanide metal complexes:
 synthesis, crystal structures, and magnetic properties of four new
 [Mn<small><sup>II</sup></small><small><sub>2</sub></small>M<small><sup>III</sup></small>]
 complexes (M = Cr, Fe, Co)
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2660
_journal_paper_doi               10.1039/b602055k
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C37 H49 Fe Mn2 N13 O7.5 S'
_chemical_formula_weight         993.68
_chemical_name_common            MnLFe(CN)6
_chemical_name_systematic
;
?
;
_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                 125.900(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.478(5)
_cell_length_b                   13.805(5)
_cell_length_c                   17.086(5)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     4486(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  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     0.71069
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11202
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.982
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0593P)^2^+5.1622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                5414
_reflns_number_total             6540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602055k.txt
_cod_data_source_block           mnfe
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_original_formula_sum        'C37 H49 Fe Mn2 N13 O7.50 S'
_cod_database_code               7203315