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_7704293
_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         'C53 H47 Cl2 F4 Fe N3'
_chemical_formula_sum            'C53 H47 Cl2 F4 Fe N3'
_chemical_formula_weight         928.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-31 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.5070(10)
_cell_angle_beta                 94.7070(10)
_cell_angle_gamma                105.747(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0392(2)
_cell_length_b                   11.7966(2)
_cell_length_c                   21.7852(3)
_cell_measurement_reflns_used    7514
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4840
_cell_measurement_theta_min      1.8417
_cell_volume                     2359.28(8)
_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 0.888
_diffrn_measurement_device_type  Saturn724+
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.499
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    0.487
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       rod
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0527P)^2^+0.8998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10260
_reflns_number_total             13946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01344g2.cif
_cod_data_source_block           mx7486
_cod_depositor_comments
'Adding full bibliography for 7704293--7704294.cif.'
_cod_original_cell_volume        2359.28(7)
_cod_database_code               7704293
_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:
 C16(H16), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C4(H4), C5(H5), C6(H6), C28(H28), C37(H37), C22(H22),
 C31(H31), C49(H49), C27(H27), C35(H35), C50(H50), C38(H38), C32(H32), C41(H41),
  C24(H24), C21(H21), C18(H18), C48(H48), C19(H19), C25(H25), C40(H40), C34(H34)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              50938
_olex2_submission_special_instructions 'No special instructions were received'