A practical ethylene polymerization for vinyl-polyethylenes: synthesis, characterization and catalytic behavior of α,α′-bisimino-2,3:5,6-bis(pentamethylene)pyridyliron chlorides
Du, Shizhen; Wang, Xinxin; Zhang, Wenjuan; Flisak, Zygmunt; Sun, Yang; Sun, Wen-Hua; Polym. Chem. 7 (2016) 4188–; doi:10.1039/C6PY00745G

data_1543853
_publ_section_title
;
 A practical ethylene polymerization for vinyl-polyethylenes: synthesis,
 characterization and catalytic behavior of
 \a,\a&#x2032;-bisimino-2,3:5,6-bis(pentamethylene)pyridyliron chlorides
;
_journal_issue                   25
_journal_name_full               'Polym. Chem.'
_journal_page_first              4188
_journal_paper_doi               10.1039/C6PY00745G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C31.5 H36 Cl3 Fe N3'
_chemical_formula_weight         618.83
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.53(3)
_cell_angle_beta                 108.36(3)
_cell_angle_gamma                91.50(3)
_cell_formula_units_Z            4
_cell_length_a                   14.024(3)
_cell_length_b                   14.801(3)
_cell_length_c                   16.889(3)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4781
_cell_measurement_theta_min      1.5412
_cell_volume                     3182.2(14)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43045
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         14460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0622P)^2^+3.6377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                12399
_reflns_number_total             14460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py00745g1.cif
_cod_data_source_block           Fe1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

2019-02-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C63 H72 Cl6 Fe2 N6'
_cod_original_formula_weight         1237.67
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3182.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543853
_platon_squeeze_void_probe_radius 1.20