High molecular weight polyethylenes of narrow dispersity promoted using bis(arylimino)cyclohepta[b]pyridine-cobalt catalysts ortho-substituted with benzhydryl & cycloalkyl groups.
Han, Mingyang; Zhang, Qiuyue; Oleynik, Ivan I.; Suo, Hongyi; Solan, Gregory A.; Oleynik, Irina V.; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4774–4784; doi:10.1039/d0dt00576b

data_7703791
_publ_section_title
;
 High molecular weight polyethylenes of narrow dispersity promoted using
 bis(arylimino)cyclohepta[b]pyridine-cobalt catalysts ortho-substituted
 with benzhydryl &amp; cycloalkyl groups.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4774
_journal_page_last               4784
_journal_paper_doi               10.1039/d0dt00576b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C86 H79 Cl2 Co N3'
_chemical_formula_sum            'C86 H79 Cl2 Co N3'
_chemical_formula_weight         1284.35
_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             2020-02-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.067(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5553(5)
_cell_length_b                   28.1801(8)
_cell_length_c                   19.0752(6)
_cell_measurement_reflns_used    14774
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5900
_cell_measurement_theta_min      1.7450
_cell_volume                     7651.2(4)
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1193
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.603
_exptl_absorpt_coefficient_mu    0.338
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         13793
_refine_ls_number_restraints     571
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1307
_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^)+(0.1594P)^2^+19.1126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7507
_reflns_number_total             13793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00576b2.cif
_cod_data_source_block           Co1
_cod_depositor_comments
'Adding full bibliography for 7703791--7703793.cif.'
_cod_database_code               7703791
_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. Restrained distances
 C46-C45 = C46-C47 = C47-C48 = C49A-C48 = C49A-C45
 1.54 with sigma of 0.01
 C49-C45 = C46A-C45 = C46A-C47A = C47A-C48A = C49-C48A
 1.54 with sigma of 0.01
 C81A-C76 = C80A-C81A = C79A-C80A = C79A-C78A = C77A-C78A = C77A-C76
 1.39 with sigma of 0.01
 C26A-C19 = C26-C19
 1.54 with sigma of 0.01
 C31-C26 = C31-C30 = C31A-C30A = C31A-C26A = C27A-C26A = C27-C26 = C28-C27 =
 C28A-C27A = C29A-C28A = C30A-C29A = C30-C29 = C29-C28
 1.39 with sigma of 0.01
3. Rigid bond restraints
 C78, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45 \\sim C48 \\sim C47 \\sim C49A \\sim C46 \\sim C46A \\sim C49 \\sim C47A
\\sim C48A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C77 \\sim C80 \\sim C81 \\sim C79 \\sim C78 \\sim C81A \\sim C80A \\sim C79A
\\sim C78A \\sim C77A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C31 \\sim C28 \\sim C29 \\sim C30 \\sim C31A \\sim C30A \\sim C29A \\sim C27
\\sim C28A \\sim C27A \\sim C26A \\sim C26: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C45) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49A)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C77A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(H45a)=Sof(C46A)=Sof(H46c)=Sof(H46d)=Sof(C49)=Sof(H49c)=Sof(H49d)=
 Sof(C47A)=Sof(H47c)=Sof(H47d)=Sof(C48A)=Sof(H48c)=Sof(H48d)=Sof(C81A)=
 Sof(H81A)=Sof(C80A)=Sof(H80A)=Sof(C79A)=Sof(H79A)=Sof(C78A)=Sof(H78A)=
 Sof(C77A)=Sof(H77A)=1-FVAR(1)
 Sof(H45)=Sof(C48)=Sof(H48a)=Sof(H48b)=Sof(C77)=Sof(H77)=Sof(C80)=Sof(H80)=
 Sof(C81)=Sof(H81)=Sof(C47)=Sof(H47a)=Sof(H47b)=Sof(C79)=Sof(H79)=Sof(C49A)=
 Sof(H49a)=Sof(H49b)=Sof(C78)=Sof(H78)=Sof(C46)=Sof(H46a)=Sof(H46b)=FVAR(1)
 Sof(H19a)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=1-FVAR(2)
 Sof(H19)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C31)=Sof(H31)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C56(H56), C69(H69), C19(H19), C19(H19a), C45(H45), C45(H45a),
 C82(H82)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C86(H86a,H86b), C83(H83a,H83b), C48(H48a,H48b), C7(H7a,H7b),
 C9(H9a,H9b), C84(H84a,H84b), C8(H8a,H8b), C47(H47a,H47b), C85(H85a,H85b),
 C49A(H49a,H49b), C46(H46a,H46b), C46A(H46c,H46d), C49(H49c,H49d), C47A(H47c,
 H47d), C48A(H48c,H48d)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C34(H34), C15(H15), C38(H38), C54(H54), C40(H40), C35(H35), C52(H52),
 C5(H5), C17(H17), C36(H36), C62(H62), C58(H58), C44(H44), C41(H41), C37(H37),
 C42(H42), C68(H68), C75(H75), C25(H25), C43(H43), C67(H67), C61(H61), C64(H64),
  C60(H60), C59(H59), C71(H71), C74(H74), C65(H65), C66(H66), C72(H72),
 C73(H73), C24(H24), C21(H21), C22(H22), C27(H27), C23(H23), C31(H31), C77(H77),
  C80(H80), C81(H81), C79(H79), C28(H28), C29(H29), C30(H30), C78(H78),
 C81A(H81A), C80A(H80A), C79A(H79A), C78A(H78A), C77A(H77A), C31A(H31A),
 C30A(H30A), C29A(H29A), C28A(H28A), C27A(H27A)
6.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_shelx_res_checksum              48280
_shelx_fab_checksum              83940
_olex2_submission_special_instructions 'No special instructions were received'