Unimodal polyethylenes of high linearity and narrow dispersity by using ortho-4,4′-dichlorobenzhydryl-modified bis(imino)pyridyl-iron catalysts
Liu, Tian; Ma, Yanping; Solan, Gregory A.; Sun, Yang; Sun, Wen-Hua; New Journal of Chemistry 47 (2023) 5786–5795; doi:10.1039/D2NJ06212G

data_7062322
_publ_section_title
;
 Unimodal polyethylenes of high linearity and narrow dispersity by using
 ortho-4,4&#x2032;-dichlorobenzhydryl-modified bis(imino)pyridyl-iron
 catalysts
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5786
_journal_page_last               5795
_journal_paper_doi               10.1039/D2NJ06212G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C53 Cl6 Fe N3'
_chemical_formula_sum            'C53 H49 Cl8 Fe N4'
_chemical_formula_weight         1081.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6131)
;
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.548(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6074(2)
_cell_length_b                   35.6770(10)
_cell_length_c                   15.0592(6)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7180
_cell_measurement_theta_min      3.8720
_cell_volume                     5117.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      2.00  42.00   0.50    0.15    --    0.00  85.00  64.00   80
  2  \w    -34.00   5.00   0.50    0.15    --    0.00 -85.00 -54.00   78
  3  \w    -98.00 -51.00   0.50    2.00    --  -99.00  85.00  64.00   94
  4  \w   -162.00 -81.00   0.50    2.00    --  -99.00 -85.00 -54.00  162
  5  \w     47.00  79.00   0.50    2.00    --  101.25 -85.00 -54.00   64
  6  \w     97.00 169.00   0.50    2.00    --  101.25  85.00  64.00  144
  7  \w    -14.00  13.00   0.50    0.15    --    0.00 -99.00-150.00   54
  8  \w    -45.00   6.00   0.50    0.15    --    0.00   0.00  90.00  102
  9  \w    -13.00  29.00   0.50    0.15    --    0.00 -99.00-120.00   84
 10  \w      1.00  29.00   0.50    0.15    --    0.00 -99.00 150.00   56
 11  \w    -61.00 -27.00   0.50    2.00    --  -99.00  57.00  60.00   68
 12  \w   -102.00 -33.00   0.50    2.00    --  -99.00  77.00  60.00  138
 13  \w   -133.00 -95.00   0.50    2.00    --  -99.00   0.00 -30.00   76
 14  \w   -166.00-133.00   0.50    2.00    --  -99.00 -99.00   0.00   66
 15  \w    -59.00 -33.00   0.50    2.00    --  -99.00  57.00  30.00   52
 16  \w   -129.00 -92.00   0.50    2.00    --  -99.00 -99.00   0.00   74
 17  \w    -52.00 -27.00   0.50    2.00    --  -99.00  57.00 -90.00   50
 18  \w     37.00  66.00   0.50    2.00    --  101.25 -57.00 -30.00   58
 19  \w     99.00 154.00   0.50    2.00    --  101.25  19.00-150.00  110
 20  \w     42.00  68.00   0.50    2.00    --  101.25 -57.00  60.00   52
 21  \w     90.00 156.00   0.50    2.00    --  101.25  57.00 -30.00  132
 22  \w     32.00  68.00   0.50    2.00    --  101.25 -57.00-180.00   72
 23  \w     77.00 108.00   0.50    2.00    --  101.25   0.00-150.00   62
 24  \w     34.00  67.00   0.50    2.00    --  101.25 -57.00  90.00   66
 25  \w     36.00  69.00   0.50    2.00    --  101.25 -57.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0742707000
_diffrn_orient_matrix_UB_12      0.0383539000
_diffrn_orient_matrix_UB_13      0.0106038000
_diffrn_orient_matrix_UB_21      -0.0369326000
_diffrn_orient_matrix_UB_22      0.0031007000
_diffrn_orient_matrix_UB_23      0.0962258000
_diffrn_orient_matrix_UB_31      0.1387974000
_diffrn_orient_matrix_UB_32      -0.0196431000
_diffrn_orient_matrix_UB_33      0.0356851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34363
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.715
_diffrn_reflns_theta_min         2.477
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1839P)^2^+2.7329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7614
_reflns_number_total             10142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06212g2.cif
_cod_data_source_block           Fe5
_cod_depositor_comments
'Adding full bibliography for 7062321--7062322.cif.'
_cod_database_code               7062322
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Fe Cl'
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              69539
_shelx_fab_checksum              37409
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.388