Preparation and characterization of homoleptic and ethoxy-bridged nitronato iron(iii) complexes
Kovács, Tibor; Speier, Gábor; Réglier, Marius; Giorgi, Michel; Vértes, Attila; Vankó, György; Chemical Communications  (2000) 469–; doi:10.1039/b000408l

data_7110855
_publ_section_title
;
 Preparation and characterization of homoleptic and ethoxy-bridged
 nitronato iron(iii) complexes
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              469
_journal_paper_doi               10.1039/b000408l
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C9 H18 Fe N3 O6'
_chemical_formula_weight         320.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 109.082(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   12.395(1)
_cell_length_b                   9.226(1)
_cell_length_c                   13.343(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1442.0(2)
_computing_data_collection       KappaCCD
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.01000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.01000
_diffrn_radiation_type           xray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3070
_diffrn_reflns_theta_max         25.41
_exptl_absorpt_coefficient_mu    10.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.850
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2153
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.3806
_refine_ls_shift/esd_mean        0.0188
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2153
_reflns_number_total             2889
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            b000408lsup1.cif
_cod_data_source_block           kt7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Unit' changed to
'unit' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1442.0(4)
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_original_formula_sum        'C9 H18 Fe1 O6 N3'
_cod_database_code               7110855