Change in Coordination of NCN Pincer Iron Complexes Containing Bis(oxazolinyl)phenyl Ligands
Hosokawa, Satomi; Ito, Jun-ichi; Nishiyama, Hisao; Organometallics 31 (2012) 8283–; doi:10.1021/om300901k

data_4079641
_publ_section_title
;
 Change in Coordination of NCN Pincer Iron Complexes Containing
 Bis(oxazolinyl)phenyl Ligands
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8283
_journal_paper_doi               10.1021/om300901k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C22 H28 Br Fe N3 O3'
_chemical_formula_weight         518.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.476(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.697(3)
_cell_length_b                   16.925(3)
_cell_length_c                   16.737(3)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.41
_cell_volume                     4715.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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
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_diffrn_reflns_av_sigmaI/netI    0.1541
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34527
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.542524
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.1
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.327
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11679
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_refine_ls_R_factor_all          0.1612
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_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^)+(0.0823P)^2^+5.7490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                6732
_reflns_number_total             11679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300901k_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4715.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079641