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_4069555
_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         'C19 H17 Br2 Fe N3 S.C7 H8'
_chemical_formula_sum            'C26 H25 Br2 Fe N3 S'
_chemical_formula_weight         627.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 94.205(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.844(3)
_cell_length_b                   8.5836(17)
_cell_length_c                   18.715(4)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.9444
_cell_measurement_theta_min      2.6117
_cell_volume                     2538.4(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_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
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_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.0200
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_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+3.3883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2087
_reflns_number_total             2238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900280j_si_002.cif
_cod_data_source_block           sasol125
_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        2538.3(9)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4069555