Crystal structure of a third polymorph of tris(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')iron(III)
Baker, Tessa M.; Howard, Kevin M.; Brennessel, William W.; Neidig, Michael L.; Acta Crystallographica Section E 71 (2015) m228–m229; doi:10.1107/S2056989015021805

data_2241338
_publ_section_title
;
 Crystal structure of a third polymorph of
 tris(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')iron(III)
;
_journal_coeditor_code           VN2103
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m228
_journal_page_last               m229
_journal_paper_doi               10.1107/S2056989015021805
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C5 H7 O2)3]'
_chemical_formula_moiety         'C15 H21 Fe O6'
_chemical_formula_sum            'C15 H21 Fe O6'
_chemical_formula_weight         353.17
_chemical_name_common            tris(acetylacetonato)iron(III)
_chemical_name_systematic
;
Tris(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')iron(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.108(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.011(3)
_cell_length_b                   13.092(5)
_cell_length_c                   15.808(6)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      37.87
_cell_measurement_theta_min      2.85
_cell_volume                     1657.9(11)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52218
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         38.564
_diffrn_reflns_theta_min         1.288
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.1283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                7693
_reflns_number_total             9058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2103sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1658.1(10)
_cod_database_code               2241338
_cod_database_fobs_code          2241338
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              20338
_shelx_res_checksum              88366