Synthesis and Characterization of Sterically Encumbered β-Ketoiminate Complexes of Iron(ii) and Zinc(ii).
Granum, David M.; Riedel, Paul J.; Crawford, Joshua A.; Mahle, Thomas K.; Wyss, Chelsea M.; Begej, Anastasia K.; Arulsamy, Navamoney; Pierce, Brad S.; Mehn, Mark P.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5881–5890; doi:10.1039/c1dt10024f

data_7015711
_publ_section_title
;
 Synthesis and Characterization of Sterically Encumbered \b-Ketoiminate
 Complexes of Iron(ii) and Zinc(ii).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5881
_journal_page_last               5890
_journal_paper_doi               10.1039/c1dt10024f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H28 Fe N2 O2'
_chemical_formula_sum            'C16 H28 Fe N2 O2'
_chemical_formula_weight         336.25
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6628(2)
_cell_length_b                   15.7409(3)
_cell_length_c                   20.5025(4)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      39.35
_cell_measurement_theta_min      3.05
_cell_volume                     3441.18(11)
_computing_cell_refinement       'Bruker SMART (Bruker, 2004)'
_computing_data_collection       'Bruker SMART (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14 (Bruker, 2004)'
_computing_publication_material  'Bruker SHELXTL V. 6.14 (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33361
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            intense_yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                6592
_reflns_number_total             7575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10024f.txt
_cod_data_source_block           tkm01n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               7015711