Low-temperature tris(<i>tert</i>-butyl 3-oxobutanoato)iron(III)
Urs, Usha K.; Shalini, K.; Shivashankar, S. A.; Guru Row, T. N.; Acta Crystallographica Section C 56 (2000) e448–e449; doi:10.1107/S010827010001249X

data_2011456
_publ_section_title
;
 Low-temperature tris(<i>tert</i>-butyl 3-oxobutanoato)iron(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e448
_journal_page_last               e449
_journal_paper_doi               10.1107/S010827010001249X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe (C8 H13 O3)3]'
_chemical_formula_sum            'C24 H39 Fe O9'
_chemical_formula_weight         527.4
_chemical_name_systematic        tris(t-butyl-3-oxobutanoato)iron(III)
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 100.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.598(3)
_cell_length_b                   16.056(4)
_cell_length_c                   18.112(4)
_cell_measurement_reflns_used    10463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2741.0(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection
;
 CrystalClear (Rigaku Corporation, 1999)
;
_computing_data_reduction        CrystalClear
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .863
_diffrn_measurement_device       'Rigaku AFC8 coupled with mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .06
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31072
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    .596
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .541
_refine_diff_density_min         -.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .906
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0144P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .173
_reflns_number_gt                3190
_reflns_number_total             7261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0385.cif
_cod_data_source_block           I
_cod_original_cell_volume        2741.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011456
_cod_database_fobs_code          2011456