Synthesis, characterization and ethylene polymerization behavior of binuclear iron complexes bearing N,N′-bis(1-(6-(1-(arylimino)ethyl) pyridin-2-yl)ethylidene)benzidines
Xing, Qifeng; Zhao, Tong; Qiao, Yusen; Wang, Lin; Redshaw, Carl; Sun, Wen-Hua; RSC Advances 3 (2013) 26184–; doi:10.1039/c3ra42631a

data_7239128
_publ_section_title
;
 Synthesis, characterization and ethylene polymerization behavior of
 binuclear iron complexes bearing
 N,N&#x2032;-bis(1-(6-(1-(arylimino)ethyl)
 pyridin-2-yl)ethylidene)benzidines
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              26184
_journal_paper_doi               10.1039/c3ra42631a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C58 H68 N6'
_chemical_formula_sum            'C58 H68 N6'
_chemical_formula_weight         849.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                74.30(3)
_cell_angle_beta                 81.22(3)
_cell_angle_gamma                73.35(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2594(17)
_cell_length_b                   12.235(2)
_cell_length_c                   13.770(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.54
_cell_volume                     1279.2(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11474
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_gt           0.1361
_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^)+(0.1785P)^2^+0.4332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3522
_refine_ls_wR_factor_ref         0.4188
_reflns_number_gt                2893
_reflns_number_total             5816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42631a.txt
_cod_data_source_block           L5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1279.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239128
_refine_ls_r_factor_ref          0.2238