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_7203314
_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_moiety         'C37 H42 Cr Mn2 N13 O5 S,1.5(O2)'
_chemical_formula_sum            'C37 H42 Cr Mn2 N13 O8 S'
_chemical_formula_weight         990.78
_chemical_name_systematic
;
?
;
_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                68.5041(11)
_cell_angle_beta                 86.9896(11)
_cell_angle_gamma                78.3951(12)
_cell_formula_units_Z            1
_cell_length_a                   9.7483(2)
_cell_length_b                   11.5277(3)
_cell_length_c                   11.6016(3)
_cell_measurement_reflns_used    8668
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.59
_cell_volume                     1187.93(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58977
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quadratic
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.8915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                6108
_reflns_number_total             7400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602055k.txt
_cod_data_source_block           jmp110m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7203314