Field-induced metamagnetic transition in the Fe(III)-Mn(III) bimetallic chain built by a new cyanide-bearing Fe(III) precursor.
Kim, Jae Il; Yoo, Houng Sik; Koh, Eui Kwan; Hong, Chang Seop; Inorganic chemistry 46 (2007) 10461–10463; doi:10.1021/ic702001q

data_4339347
_publ_section_title
;
 Field-induced metamagnetic transition in the Fe(III)-Mn(III) bimetallic
 chain built by a new cyanide-bearing Fe(III) precursor.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10461
_journal_page_last               10463
_journal_paper_doi               10.1021/ic702001q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C89 H84 Fe2 N14 O8 P2'
_chemical_formula_weight         1651.34
_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                 122.201(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.6511(10)
_cell_length_b                   9.2841(3)
_cell_length_c                   27.9437(9)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.785
_cell_measurement_theta_min      2.183
_cell_volume                     8265.4(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1289
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67045
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mconstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0831P)^2^+5.3853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                5844
_reflns_number_total             10274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702001q-file001.cif
_cod_data_source_block           c2-c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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        8265.4(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339347