Aryl−Oxazoline Chelates of First-Row Transition Metals: Structures of {κ-C,N-(o-C6H4)CMe2(COCH2CMe2N)}FeCl(py) and [(κ-C,N-(o-C6H4)CMe2(COCH2CMe2N)}Cr(μ-Cl)]2‡
Volpe, Emily C.; Manke, David R.; Bartholomew, Erika R.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Organometallics 29 (2010) 6642–; doi:10.1021/om100420z

data_4066363
_publ_section_title
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 Aryl&#x2212;Oxazoline Chelates of First-Row Transition Metals: Structures
 of {\k-C,N-(o-C6H4)CMe2(COCH2CMe2N)}FeCl(py) and
 [(\k-C,N-(o-C6H4)CMe2(COCH2CMe2N)}Cr(\m-Cl)]2&#x2021;
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6642
_journal_paper_doi               10.1021/om100420z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C50 H72 Br2 Fe2 Li N3 O7'
_chemical_formula_weight         1105.57
_chemical_name_common            5-Fe2Li
_chemical_name_systematic
;

 ?

;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.213(3)
_cell_angle_beta                 84.999(4)
_cell_angle_gamma                75.078(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7059(10)
_cell_length_b                   14.3972(10)
_cell_length_c                   15.3609(11)
_cell_measurement_reflns_used    6714
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.45
_cell_volume                     2719.6(3)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57092
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.409
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13571
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.525
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                8050
_reflns_number_total             13571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100420z_si_002.cif
_cod_data_source_block           ev3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066363