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_4066362
_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_moiety         'C22 H24 Cl2 Co N2 O2'
_chemical_formula_sum            'C22 H24 Cl2 Co N2 O2'
_chemical_formula_weight         478.26
_chemical_name_common            1-Co
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.555(3)
_cell_length_b                   10.169(2)
_cell_length_c                   28.108(6)
_cell_measurement_reflns_used    688
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.73
_cell_measurement_theta_min      2.40
_cell_volume                     4445.6(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1497
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31094
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                3233
_reflns_number_total             6389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100420z_si_002.cif
_cod_data_source_block           dm6
_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_cell_volume        4445.8(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4066362