Spin-Frustrated Complex, [FeIIFeIII(trans-1,4-cyclohexanedicarboxylate)1.5]\ιnfty: Interplay between Single-Chain Magnetic Behavior and Magnetic Ordering
Yan-Zhen Zheng; Wei Xue; Wei-Xiong Zhang; Ming-Liang Tong; Xiao-Ming Chen; Fernande Grandjean; Gary J. Long; Seik-Weng Ng; Pierre Panissod; Marc Drillon; Inorganic Chemistry 48 (2009) 2028–2042; doi:10.1021/ic8019155

data_4301559
_publ_contact_author
;
      Professor Xiao-Ming Chen
      MOE Laboratory of bioinorganic and Synthetic Chemistry
      School of Chemistry and Chemical Engineering
      Sun Yst-Sen University 
      Guangzhou 510275 
      P. R. China

      Prof. Gary J. Long,
      Department of Chemistry
      University of Missouri-Rolla
      Rolla, Missouri 65409-0010, 
      USA   
;
_publ_contact_author_fax         86-20-84112074
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
Spin-Frustrated Complex,
[FeIIFeIII(trans-1,4-cyclohexanedicarboxylate)1.5]\\infty: Interplay between
Single-Chain Magnetic Behavior and Magnetic Ordering
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2028
_journal_page_last               2042
_journal_paper_doi               10.1021/ic8019155
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C24 H30 Fe4 O14'
_chemical_formula_weight         765.88
_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                60.64(8)
_cell_angle_beta                 85.47(7)
_cell_angle_gamma                88.85(4)
_cell_formula_units_Z            1
_cell_length_a                   5.097(2)
_cell_length_b                   12.134(8)
_cell_length_c                   12.474(15)
_cell_measurement_temperature    473(2)
_cell_volume                     670.1(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXP-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4272
_diffrn_reflns_theta_full        62.03
_diffrn_reflns_theta_max         62.03
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    17.675
_exptl_absorpt_correction_T_max  0.4169
_exptl_absorpt_correction_T_min  0.1122
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.351
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.1117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1640P)^2^+21.1167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3433
_refine_ls_wR_factor_ref         0.3532
_reflns_number_gt                1562
_reflns_number_total             1992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019155_si_002_1.cif
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_cod_depositor_comments
;
 Replacing the '_publ_contact_author_email1' and '_publ_contact_author_email2'
 data items with the _publ_contact_author_* loop.

 Antanas Vaitkus,
 2017-03-02

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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_cell_volume        670.1(9)
_cod_database_code               4301559