4,4'-Difluorobenzhydryl-modified bis(imino)-pyridyliron(ii) chlorides as thermally stable precatalysts for strictly linear polyethylenes with narrow dispersities.
Zhang, Qiuyue; Zhang, Randi; Han, Mingyang; Yang, Wenhong; Liang, Tongling; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7384–7396; doi:10.1039/d0dt01344g

data_7704294
_publ_section_title
;
 4,4'-Difluorobenzhydryl-modified bis(imino)-pyridyliron(ii) chlorides as
 thermally stable precatalysts for strictly linear polyethylenes with
 narrow dispersities.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7384
_journal_page_last               7396
_journal_paper_doi               10.1039/d0dt01344g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C81 H67 Cl2 F8 Fe N3'
_chemical_formula_sum            'C81 H67 Cl2 F8 Fe N3'
_chemical_formula_weight         1361.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.806(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8334(10)
_cell_length_b                   16.7550(7)
_cell_length_c                   28.0601(12)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      31.1690
_cell_measurement_theta_min      1.7740
_cell_volume                     7312.0(6)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.2916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.524
_diffrn_reflns_theta_min         1.787
_exptl_absorpt_coefficient_mu    0.344
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         22020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2665
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7071
_reflns_number_total             22020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01344g2.cif
_cod_data_source_block           Fe6
_cod_depositor_comments
'Adding full bibliography for 7704293--7704294.cif.'
_cod_database_code               7704294
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C12(H12), C69(H69), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C41(H41), C37(H37), C4(H4), C38(H38), C20(H20), C25(H25), C5(H5),
 C6(H6), C24(H24), C15(H15), C14(H14), C50(H50), C23(H23), C68(H68), C31(H31),
 C18(H18), C40(H40), C35(H35), C21(H21), C75(H75), C48(H48), C32(H32), C58(H58),
  C34(H34), C81(H81), C77(H77), C67(H67), C17(H17), C80(H80), C71(H71),
 C64(H64), C74(H74), C65(H65), C72(H72), C78(H78), C62(H62), C59(H59), C61(H61)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C53(H53a,H53b,H53c), C43(H43a,H43b,H43c),
 C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C54(H54a,H54b,H54c), C55(H55a,H55b,
 H55c)
;
_shelx_res_checksum              85860
_shelx_fab_checksum              10407
_olex2_submission_special_instructions 'No special instructions were received'