Tetrakis(μ-pivalato-κ^2^<i>O</i>:<i>O</i>')bis[(2-methylpyridine-κ<i>N</i>)iron(II)](<i>Fe</i>—<i>Fe</i>)
Overgaard, Jacob; Timco, Grigore A.; Larsen, Finn K.; Acta Crystallographica Section E 64 (2008) m497–; doi:10.1107/S1600536808005102

data_2217840
_publ_section_title
Tetrakis(\m-pivalato-\k^2^<i>O</i>:<i>O</i>')bis[(2-methylpyridine-\k<i>N</i>)iron(II)](<i>Fe</i>---<i>Fe</i>)
_journal_coeditor_code           WK2077
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m497
_journal_paper_doi               10.1107/S1600536808005102
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe2 (C5 H9 O2)4 (C6 H7 N)2]'
_chemical_formula_moiety         'C32 H50 Fe2 N2 O8'
_chemical_formula_sum            'C32 H50 Fe2 N2 O8'
_chemical_formula_weight         702.44
_chemical_name_systematic
;
Tetrakis(\m-pivalato-\k^2^O:O')bis[(2-methylpyridine-\kN)iron(II)]
;
_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
_cell_angle_alpha                64.138(2)
_cell_angle_beta                 83.600(2)
_cell_angle_gamma                72.090(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5387(8)
_cell_length_b                   10.5403(9)
_cell_length_c                   10.5546(9)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.667
_cell_measurement_theta_min      2.856
_cell_volume                     908.30(13)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 12.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.679
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8222
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         33.79
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.86332
_exptl_absorpt_correction_T_min  0.76152
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4259
_reflns_number_total             4949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2077.cif
_cod_data_source_block           I
_cod_database_code               2217840
_cod_database_fobs_code          2217840