Ethylene Oligomerization Using First-Row Transition Metal Complexes Featuring Heterocyclic Variants of Bis(imino)pyridine Ligands
Tenza, Kenny; Hanton, Martin J.; Slawin, Alexandra M. Z.; Organometallics 28 (2009) 4852–; doi:10.1021/om900280j

data_4069556
_publ_section_title
;
 Ethylene Oligomerization Using First-Row Transition Metal Complexes
 Featuring Heterocyclic Variants of Bis(imino)pyridine Ligands
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4852
_journal_paper_doi               10.1021/om900280j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C15 H17 Br2 Fe N5,(C H4 O)0.50'
_chemical_formula_sum            'C15.5 H19 Br2 Fe N5 O0.5'
_chemical_formula_weight         499.03
_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                 98.658(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.997(2)
_cell_length_b                   13.336(4)
_cell_length_c                   17.919(5)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6015
_cell_measurement_theta_min      2.2993
_cell_volume                     1889.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                2542
_reflns_number_total             3454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900280j_si_003.cif
_cod_data_source_block           3g
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1889.3(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C15.50 H19 Br2 Fe N5 O0.50'
_cod_database_code               4069556