Trigonal-Bipyramidal Metal Cyanide Complexes: A Versatile Platform for the Systematic Assessment of the Magnetic Properties of Prussian Blue Materials
Kristen E. Funck; Matthew G. Hilfiger; Curtis P. Berlinguette; Michael Shatruk; Wolfgang Wernsdorfer; Kim R. Dunbar; Inorganic Chemistry 48 (2009) 3438–3452; doi:10.1021/ic801990g

data_4301939
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Dunbar, Kim R.'
_publ_contact_author_phone       (979)8625235
_publ_section_title
;
Trigonal-Bipyramidal Metal Cyanide Complexes: A Versatile Platform for the
Systematic Assessment of the Magnetic Properties of Prussian Blue Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3438
_journal_page_last               3452
_journal_paper_doi               10.1021/ic801990g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C122 H152 Cl3 Co3 Fe2 Mn N24 O26'
_chemical_formula_weight         2820.46
_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                 108.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.791(2)
_cell_length_b                   27.834(3)
_cell_length_c                   25.938(3)
_cell_measurement_temperature    110(2)
_cell_volume                     14244(3)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-dectector'
_diffrn_measurement_method       'profile data from \w 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  0.1302
_diffrn_reflns_av_sigmaI/netI    0.1638
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65472
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5876
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         17277
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2427
_refine_ls_R_factor_gt           0.1261
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+75.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2888
_refine_ls_wR_factor_ref         0.3493
_reflns_number_gt                7921
_reflns_number_total             17277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801990g_si_002.cif
_cod_data_source_block
d:\mydocu~1\science\curren~1\tbpfor~1\struct~1\chain
_cod_original_cell_volume        14244(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301939