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_7703793
_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         'C92 H91 Cl2 Co N3'
_chemical_formula_sum            'C92 H91 Cl2 Co N3'
_chemical_formula_weight         1368.50
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.8106(6)
_cell_length_b                   32.8106(6)
_cell_length_c                   31.0827(9)
_cell_measurement_reflns_used    12668
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.3610
_cell_measurement_theta_min      1.5550
_cell_volume                     33461.6(13)
_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  0.2381
_diffrn_reflns_av_unetI/netI     0.1558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            107993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16418
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             11600
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         13916
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.1079
_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^)+(0.1213P)^2^+56.2723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.3005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             13916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00576b2.cif
_cod_data_source_block           Co3
_cod_depositor_comments
'Adding full bibliography for 7703791--7703793.cif.'
_cod_original_cell_volume        33461.6(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7703793
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C74-C73 = C75-C74 = C76-C75 = C77-C76 = C78-C77 = C78-C73 = C80-C79 = C81-C80
 = C82-C81 = C83-C82 = C84-C83 = C84-C79
 1.39 with sigma of 0.01
 C52A-C47A = C48A-C47A = C49A-C48A = C50A-C49A = C51A-C50A = C52A-C51A
 1.39 with sigma of 0.01
 C46-C41
 1.54 with sigma of 0.02
 C46-C41 = C45-C46 = C42-C41
 1.39 with sigma of 0.02
 C46-C41 = C42-C41 = C45-C46
 1.39 with sigma of 0.02
 C46-C41 = C42-C41 = C42-C43 = C44-C45 = C45-C46
 1.39 with sigma of 0.02
 C43-C44
 1.39 with sigma of 0.02
 C44-C45
 1.39 with sigma of 0.02
 C47-C48 = C52-C47 = C51-C52 = C51-C50 = C49-C50 = C49-C48
 1.39 with sigma of 0.01
 C90A-C91 = C90A-C89A = C88A-C89A
 1.54 with sigma of 0.02
 C88-C87 = C88-C89
 1.54 with sigma of 0.02
 C88-C87 = C88A-C87 = C87-C86
 1.54 with sigma of 0.02
 C42A-C41A = C46-C41 = C46A-C41A = C42-C41 = C43-C42 = C43A-C42A = C44A-C43A =
 C45A-C44A = C46A-C45A = C46-C45 = C45-C44 = C44-C43
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C47A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C48A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C41 \\sim C46 \\sim C45 \\sim C42 \\sim C43 \\sim C44: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C47 \\sim C48 \\sim C49 \\sim C51 \\sim C52 \\sim C50: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C41A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C85 \\sim C92 \\sim C86 \\sim C91 \\sim C89 \\sim C90 \\sim C88A \\sim C89A
\\sim C90A \\sim C87 \\sim C88: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C92) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C88A) \\sim Ueq,
Uanis(C89A) \\sim Ueq, Uanis(C90A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C47A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C46A) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H87c)=Sof(H87d)=Sof(H91c)=Sof(H91d)=Sof(H40a)=Sof(C88A)=Sof(H88c)=
 Sof(H88d)=Sof(C89A)=Sof(H89c)=Sof(H89d)=Sof(C90A)=Sof(H90c)=Sof(H90d)=Sof(C47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=
 Sof(C50)=Sof(H50)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C41A)=1-FVAR(1)
 Sof(C41)=Sof(H87a)=Sof(H87b)=Sof(H91a)=Sof(H91b)=Sof(C46)=Sof(H46)=Sof(H40)=
 Sof(C89)=Sof(H89a)=Sof(H89b)=Sof(C88)=Sof(H88a)=Sof(H88b)=Sof(C90)=Sof(H90a)=
 Sof(H90b)=Sof(C45)=Sof(H45)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(H44)=Sof(C47A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=Sof(H52A)=Sof(C48A)=Sof(H48A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C59(H59), C27(H27), C85(H85), C72(H72), C19(H19), C40(H40), C40(H40a)
5.b Secondary CH2 refined with riding coordinates:
 C92(H92a,H92b), C86(H86a,H86b), C10(H10a,H10b), C7(H7a,H7b), C26(H26a,H26b),
 C87(H87a,H87b), C87(H87c,H87d), C91(H91a,H91b), C91(H91c,H91d), C20(H20a,H20b),
  C21(H21a,H21b), C23(H23a,H23b), C8(H8a,H8b), C9(H9a,H9b), C22(H22a,H22b),
 C25(H25a,H25b), C89(H89a,H89b), C88(H88a,H88b), C24(H24a,H24b), C90(H90a,H90b),
  C88A(H88c,H88d), C89A(H89c,H89d), C90A(H90c,H90d)
5.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C4(H4), C57(H57), C71(H71), C65(H65), C5(H5), C29(H29), C61(H61),
 C17(H17), C15(H15), C39(H39), C82(H82), C62(H62), C64(H64), C30(H30), C70(H70),
  C68(H68), C84(H84), C67(H67), C69(H69), C46(H46), C63(H63), C31(H31),
 C83(H83), C76(H76), C33(H33), C38(H38), C80(H80), C32(H32), C35(H35), C81(H81),
  C78(H78), C37(H37), C36(H36), C74(H74), C75(H75), C77(H77), C45(H45),
 C42(H42), C43(H43), C44(H44), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A),
 C48A(H48A), C48(H48), C49(H49), C51(H51), C52(H52), C50(H50), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A)
5.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_shelx_res_checksum              302
_shelx_fab_checksum              70587
_olex2_submission_special_instructions 'No special instructions were received'