2-(1-Aryliminoethyl)-9-arylimino-5,6,7,8-tetrahydrocycloheptapyridyl iron(ii) dichloride: synthesis, characterization, and the highly active and tunable active species in ethylene polymerization.
Huang, Fang; Xing, Qifeng; Liang, Tongling; Flisak, Zygmunt; Ye, Bin; Hu, Xinquan; Yang, Wenhong; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16818–16829; doi:10.1039/c4dt02102a

data_7032587
_publ_section_title
;
 2-(1-Aryliminoethyl)-9-arylimino-5,6,7,8-tetrahydrocycloheptapyridyl
 iron(ii) dichloride: synthesis, characterization, and the highly active
 and tunable active species in ethylene polymerization.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16818
_journal_page_last               16829
_journal_paper_doi               10.1039/c4dt02102a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C28 H31 Cl2 Fe N3'
_chemical_formula_weight         536.31
_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                94.64(3)
_cell_angle_beta                 92.62(3)
_cell_angle_gamma                102.15(3)
_cell_formula_units_Z            4
_cell_length_a                   10.195(2)
_cell_length_b                   13.079(3)
_cell_length_c                   22.311(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      .92
_cell_volume                     2892.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_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  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22346
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_platon_squeeze_details
' The unit cell contains 4 methylene chloride molecules which were scattering without specific atom positions by SQUEEZE/PLATON.'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     1446
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+4.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                7872
_reflns_number_total             10110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02102a1.cif
_cod_data_source_block           Fe1
_cod_depositor_comments
'Adding full bibliography for 7032586--7032588.cif.'
_cod_original_cell_volume        2892.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032587
_refine_ls_r_factor_ref          0.0900