A π-π interaction strategy for targeting highly thermostable bis(arylimino)pyridyliron precatalysts in ethylene polymerization.
Zada, Muhammad; Zhang, Qiuyue; Mahmood, Qaiser; Ma, Yanping; Sun, Yang; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7676–7689; doi:10.1039/d5dt00571j

data_7718483
_publ_section_title
;
 A &#x3c0;-&#x3c0; interaction strategy for targeting highly thermostable
 bis(arylimino)pyridyliron precatalysts in ethylene polymerization.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7676
_journal_page_last               7689
_journal_paper_doi               10.1039/d5dt00571j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C55 H50 Cl2 F Fe N3'
_chemical_formula_sum            'C55 H50 Cl2 F Fe N3'
_chemical_formula_weight         898.73
_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_hydrogens   geom
_audit_creation_date             2025-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-07 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5999(3)
_cell_length_b                   16.4788(2)
_cell_length_c                   18.4498(3)
_cell_measurement_reflns_used    10955
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.1250
_cell_measurement_theta_min      3.7230
_cell_volume                     4645.64(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_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    -86.00   2.00   0.50    0.50    --  -47.20 109.00   0.00  176
  2  \w     21.00  46.00   0.50    0.50    --   47.20-109.00 -95.00   50
  3  \w   -167.00 -84.00   0.50    1.00    --  -99.00-109.00 -95.00  166
  4  \w    -93.00 -68.00   0.50    1.00    --  -99.00 109.00   0.00   50
  5  \w     68.00 109.00   0.50    1.00    --  103.25-109.00 -95.00   82
  6  \w     99.00 166.00   0.50    1.00    --  103.25 109.00   0.00  134
  7  \w   -111.00 -74.00   0.50    0.50    --  -47.20-125.00 -30.00   74
  8  \w   -120.00 -24.00   0.50    0.50    --  -47.20 -77.00 -90.00  192
  9  \w     77.00 115.00   0.50    0.50    --   47.20  38.00 -90.00   76
 10  \w   -110.00 -66.00   0.50    1.00    --  -99.00  30.00  30.00   88
 11  \w   -167.00 -86.00   0.50    1.00    --  -99.00 -30.00 -30.00  162
 12  \w    -70.00 -29.00   0.50    1.00    --  -99.00  45.00-150.00   82
 13  \w   -109.00 -82.00   0.50    1.00    --  -99.00  45.00-150.00   54
 14  \w    134.00 169.00   0.50    1.00    --  103.25  61.00  60.00   70
 15  \w     33.00 106.00   0.50    1.00    --  103.25 -45.00-120.00  146
 16  \w     52.00 107.00   0.50    1.00    --  103.25 -94.00 -30.00  110
 17  \w    104.00 161.00   0.50    1.00    --  103.25  45.00-180.00  114
 18  \w     31.00  98.00   0.50    1.00    --  103.25-125.00  30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.382
_diffrn_reflns_theta_min         3.042
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
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    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0427P)^2^+4.9644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7568
_reflns_number_total             9217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00571j2.cif
_cod_data_source_block           Fe2
_cod_depositor_comments
'Adding full bibliography for 7718483--7718484.cif.'
_cod_database_code               7718483
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C23(H23A,H23B), C54(H54A,H54B), C38(H38A,H38B), C24(H24A,
 H24B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C14(H14), C18(H18), C6(H6), C5(H5), C19(H19), C50(H50),
 C26(H26), C48(H48), C49(H49), C29(H29), C20(H20), C21(H21), C33(H33), C41(H41),
  C36(H36), C44(H44), C42(H42), C28(H28), C35(H35), C27(H27), C34(H34), C43(H43)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C55(H55A,H55B,H55C), C53(H53A,H53B,H53C)
;
_shelx_res_checksum              32828
_shelx_hkl_checksum              40810
_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
;