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_4066364
_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;
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_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_moiety         'C28 H36 Cl2 Cr2 N2 O2'
_chemical_formula_sum            'C28 H36 Cl2 Cr2 N2 O2'
_chemical_formula_weight         607.49
_chemical_name_common            Cr2(6sub2)
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.974(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9943(10)
_cell_length_b                   26.459(4)
_cell_length_c                   8.1697(11)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.69
_cell_volume                     1460.6(4)
_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      203(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9496
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+2.5196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                1516
_reflns_number_total             2092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100420z_si_002.cif
_cod_data_source_block           ev5
_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 2.4.1 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      P2(1)/c
_cod_database_code               4066364