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_7203313
_publ_section_title
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 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            'C57 H54 Cr2 Mn3 N27 O8'
_chemical_formula_weight         1514.09
_chemical_name_systematic
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?
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_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 92.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.092(8)
_cell_length_b                   10.399(2)
_cell_length_c                   17.253(3)
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      2.1
_cell_volume                     7187(2)
_computing_cell_refinement       'KUMA Crysalis 168'
_computing_data_collection       'KUMA Crysalis 168'
_computing_data_reduction        'KUMA Crysalis 168'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.06 mm'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29190
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'every 100 frames'
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.594
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         11762
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                9452
_reflns_number_total             11763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602055k.txt
_cod_data_source_block           c1new_a
_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 
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_cod_original_sg_symbol_H-M      C2
_cod_database_code               7203313