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_4310773
_publ_contact_author_address
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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
'(C15 H14 Fe1 Mn1 N6 O5)1+, (C15 H8 Fe1 N6 O2)1-, 2.5(H2 O1)'
_chemical_formula_sum            'C30 H27 Fe2 Mn N12 O9.5'
_chemical_formula_weight         874.2
_chemical_name_systematic
;                                                                              
?                                                                              
;
_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_date             03-08-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                110.33(2)
_cell_angle_beta                 96.46(3)
_cell_angle_gamma                94.54(2)
_cell_formula_units_Z            2
_cell_length_a                   10.417(3)
_cell_length_b                   12.614(3)
_cell_length_c                   14.898(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      13.8
_cell_volume                     1809.3(10)
_computing_cell_refinement
;
  Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_collection
;
  Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
  RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
  CAMERON (Watkin et al 1996)
;
_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
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7515
_diffrn_reflns_theta_full        25.971
_diffrn_reflns_theta_max         25.971
_diffrn_reflns_theta_min         1.474
_diffrn_standards_decay_%        5.99
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
  DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       428
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5791
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001017
_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

  9.13 -0.367 7.31
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0471
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0466
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5791
_reflns_number_total             7100
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic030284z_2.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        1809(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C30 H27 Fe2 Mn1 N12 O9.50 '
_cod_database_code               4310773
_refine_ls_r_factor_ref          0.0405
_reflns_number_all               7100