mer-[FeIII(bpca)(CN)3]-: A New Low-Spin Iron(III) Complex to Build Heterometallic Ladder-like Chains
Rodrigue Lescouëzec; Jacqueline Vaissermann; Luminita Marilena Toma; Rosa Carrasco; Francesc Lloret; Miguel Julve; Inorganic Chemistry 43 (2004) 2234–2236; doi:10.1021/ic030284z

data_4310772
_publ_contact_author_address
;                                                                              
Departament de Quimica Inorganica/Instituto de Ciencia Molecular,
Facultat de Quimica de la Universitat de Valencia,
Dr Moliner 50, 46100-Burjassot, Valencia, Spain.
;
_publ_contact_author_email       miguel.julve@uv.es
_publ_contact_author_fax         '+34 96 3544322'
_publ_contact_author_name        'Miguel Julve'
_publ_contact_author_phone       '+ 34 96 3544856'
_publ_section_title
;
 mer-[FeIII(bpca)(CN)3]-: A New Low-Spin Iron(III) Complex to Build
 Heterometallic Ladder-like Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2234
_journal_page_last               2236
_journal_paper_doi               10.1021/ic030284z
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C39 H30 Fe1 N6 O3 P1 '
_chemical_formula_sum            'C39 H30 Fe N6 O3 P'
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_chemical_name_systematic
;                                                                              
?                                                                              
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-08-09
_audit_creation_method           CRYSTALS_ver_12-03-99
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_cell_angle_gamma                80.52(2)
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_cell_length_b                   15.100(3)
_cell_length_c                   15.158(3)
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_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
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_computing_cell_refinement
;
  Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_collection
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  Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_reduction
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  RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
  CAMERON (Watkin et al 1996)
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_computing_publication_material
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
  SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      295
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Enraf-Nonius CAD4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.01
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.971
_diffrn_reflns_theta_max         25.971
_diffrn_reflns_theta_min         1.549
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;
  DIFABS (Walker & Stuart, 1983)
;
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_refine_ls_hydrogen_treatment    refU
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
  W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

  4.35 -0.930 3.05
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0456
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4158
_reflns_number_total             6740
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic030284z_1.cif
_cod_data_source_block           CRYSTALS_cif
_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_cell_volume        1720.4(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C39 H30 Fe1 N6 O3 P1 '
_cod_database_code               4310772
_refine_ls_r_factor_ref          0.0381
_reflns_number_all               6740