<i>fac</i>-Tris(2-ethyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)iron(III) and its aluminium(III) analog
Odoko, Mamiko; Yamamoto, Kyouta; Hosen, Masahiro; Okabe, Nobuo; Acta Crystallographica Section C 59 (2003) m121–m123; doi:10.1107/S0108270103004074

data_2013342
_publ_section_title
;<i>fac</i>-Tris(2-ethyl-4-oxo-4<i>H</i>-pyran-3-olato-\k^2^<i>O</i>^3^,<i>O</i>^4^)iron(III)
 and its aluminium(III) analog
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m121
_journal_page_last               m123
_journal_paper_doi               10.1107/S0108270103004074
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C7 H7 O3)3]'
_chemical_formula_moiety         'C21 H21 Fe O9'
_chemical_formula_sum            'C21 H21 Fe O9'
_chemical_formula_weight         473.23
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.878(3)
_cell_length_b                   8.818(4)
_cell_length_c                   30.721(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      12.8
_cell_volume                     2133.9(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            5604
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             980.0
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.32
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4911
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0624P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2768
_reflns_number_total             4911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1104.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013342
_cod_database_fobs_code          2013342