Syntheses, structures, and magnetic characterizations of cyanide-bridged Fe(III)Mn(III) chains constructed by mer-Fe(iii)tricyanide and Mn(iii) Schiff bases: Magnetostructural relationship.
Yoo, In Young; Won Ryu, Dae; Hee Yoon, Jung; Ram Sohn, Ah; Soo Lim, Kwang; Ki Cho, Beong; Kwan Koh, Eui; Seop Hong, Chang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1776–1785; doi:10.1039/c1dt11293g

data_7017640
_publ_section_title
;
 Syntheses, structures, and magnetic characterizations of cyanide-bridged
 Fe(III)Mn(III) chains constructed by mer-Fe(iii)tricyanide and Mn(iii)
 Schiff bases: Magnetostructural relationship.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1776
_journal_page_last               1785
_journal_paper_doi               10.1039/c1dt11293g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H26 Fe Mn N8 O3'
_chemical_formula_weight         753.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.837(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7480(10)
_cell_length_b                   26.287(3)
_cell_length_c                   12.9290(13)
_cell_measurement_reflns_used    16435
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.10
_cell_volume                     3477.3(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.708
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.00
_platon_squeeze_details
;
;
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1462P)^2^+0.4940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                5187
_reflns_number_total             6726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11293g.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3477.3(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7017640