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_7032588
_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            'C32 H39 Cl2 Fe N3'
_chemical_formula_weight         592.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 99.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   38.289(8)
_cell_length_b                   34.676(7)
_cell_length_c                   18.386(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      .80
_cell_volume                     24086(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9984
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.385
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2777
_refine_ls_number_reflns         40384
_refine_ls_number_restraints     3665
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+163.3011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                30759
_reflns_number_total             40384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02102a1.cif
_cod_data_source_block           F2
_cod_depositor_comments
'Adding full bibliography for 7032586--7032588.cif.'
_cod_original_cell_volume        24087(8)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7032588
_refine_ls_r_factor_ref          0.1249