Steric and electronic modulation of an iron catalyst as a route to remarkably high molecular weight linear polyethylene
Zhang, Randi; Han, Mingyang; Ma, Yanping; Solan, Gregory; tongling, liang; Sun, Wen Hua; Dalton Transactions  (2019) –; doi:10.1039/C9DT03880A

data_7701830
_publ_section_title
;
 Steric and electronic modulation of an iron catalyst as a route to
 remarkably high molecular weight linear polyethylene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03880A
_journal_year                    2019
_chemical_formula_moiety         'C51 H42 Cl2 F4 Fe N4 O2'
_chemical_formula_sum            'C51 H42 Cl2 F4 Fe N4 O2'
_chemical_formula_weight         945.63
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.010(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4704(2)
_cell_length_b                   34.5955(4)
_cell_length_c                   14.0129(2)
_cell_measurement_reflns_used    32947
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      31.3820
_cell_measurement_theta_min      1.9060
_cell_volume                     4390.25(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.511
_diffrn_reflns_theta_min         1.630
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         13533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.6610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10616
_reflns_number_total             13533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03880a1.cif
_cod_data_source_block           Fe2
_cod_database_code               7701830
_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:
 C12(H12), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50a,H50b), C48(H48a,H48b)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C5(H5), C4(H4), C27(H27), C14(H14), C31(H31), C18(H18),
 C17(H17), C46(H46), C45(H45), C44(H44), C20(H20), C24(H24), C23(H23), C15(H15),
  C35(H35), C37(H37), C21(H21), C32(H32), C34(H34), C41(H41), C38(H38), C40(H40)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C51(H51a,H51b,H51c), C1(H1a,H1b,H1c), C49(H49a,H49b,H49c)
;
_shelx_res_checksum              39471
_olex2_submission_special_instructions 'No special instructions were received'