Highly linear polyethylenes tailored with 2,6-bis[1-(p-dibenzo-cycloheptylarylimino)ethyl]pyridylcobalt dichlorides.
Guo, Liwei; Zada, Muhammad; Zhang, Wenjuan; Vignesh, Arumugam; Zhu, Dongzhi; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5604–5613; doi:10.1039/c9dt01109a

data_7049399
_publ_section_title
;
 Highly linear polyethylenes tailored with
 2,6-bis[1-(p-dibenzo-cycloheptylarylimino)ethyl]pyridylcobalt
 dichlorides.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5604
_journal_page_last               5613
_journal_paper_doi               10.1039/c9dt01109a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C59 H59 Cl2 Co N3'
_chemical_formula_sum            'C59 H59 Cl2 Co N3'
_chemical_formula_weight         939.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.799(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.9185(16)
_cell_length_b                   12.5342(4)
_cell_length_c                   17.0021(6)
_cell_measurement_reflns_used    28048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.8750
_cell_measurement_theta_min      1.6670
_cell_volume                     10210.8(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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54425
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       plate
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         11618
_refine_ls_number_restraints     1141
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0947
_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^)+(0.1121P)^2^+49.9780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8137
_reflns_number_total             11618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01109a2.cif
_cod_data_source_block           Co2
_cod_depositor_comments
'Adding full bibliography for 7049396--7049399.cif.'
_cod_database_code               7049399
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.818
_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
 C48-C49 = C50-C49 = C50-C51 = C51-C46 = C58-C59 = C57-C58 = C56-C57 = C56-C55
 = C55-C54 = C54-C59
 1.54 with sigma of 0.01
 C24A-C23A = C25A-C24A = C26A-C25A = C23A-C22A = C22A-C21A = C26A-C21A
 1.39 with sigma of 0.01
 C45-C59 = C45-C46 = C45-C38 = C52-C51 = C53-C52 = C53-C54
 1.51 with sigma of 0.01
 C39A-C38A = C40A-C39A = C40A-C35A = C36A-C35A = C37A-C36A = C38A-C37A
 1.39 with sigma of 0.01
 C50-C51 = C50-C49 = C48-C49 = C47-C48 = C47-C46 = C51-C46 = C54-C59 = C58-C59
 = C57-C58 = C56-C57 = C56-C55 = C55-C54
 1.39 with sigma of 0.01
 C45A-C38A
 1.51 with sigma of 0.01
 C46A-C47A = C48A-C47A = C46A-C51A = C50A-C51A = C49A-C50A = C49A-C48A
 1.39 with sigma of 0.01
 C53A-C54A
 1.51 with sigma of 0.01
 C52A-C51A = C52A-C53A = C46A-C45A = C59A-C45A
 1.51 with sigma of 0.01
 C59A-C58A = C57A-C58A = C56A-C57A = C55A-C56A = C55A-C54A
 1.39 with sigma of 0.01
 C45A-C54A
 2.6 with sigma of 0.02
 C54A-C52A
 2.6 with sigma of 0.02
 C53A-C51A
 2.6 with sigma of 0.02
 C58A-C56A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim
C34A \\sim C41A \\sim C43A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35A \\sim C36A
\\sim C37A \\sim C38A \\sim C39A \\sim C40A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C45A
\\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A
\\sim C53A \\sim C54A \\sim C59A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C43A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C59A)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C49A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C55A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(C27A)=Sof(H27c)=
 Sof(H27d)=Sof(C28A)=Sof(H28c)=Sof(H28d)=Sof(C29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(C28)=
 Sof(H28a)=Sof(H28b)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=FVAR(1)
 Sof(C35A)=Sof(C36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(C41A)=Sof(H41c)=Sof(H41d)=Sof(C42A)=Sof(H42d)=Sof(H42e)=
 Sof(H42f)=Sof(C43A)=Sof(H43c)=Sof(H43d)=Sof(C44A)=Sof(H44d)=Sof(H44e)=
 Sof(H44f)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(C52A)=
 Sof(H52c)=Sof(H52d)=Sof(C53A)=Sof(H53c)=Sof(H53d)=Sof(C54A)=Sof(C55A)=
 Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=1-FVAR(2)
 Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(C42)=Sof(H42a)=Sof(H42b)=Sof(H42c)=Sof(C43)=
 Sof(H43a)=Sof(H43b)=Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=
 Sof(H50)=Sof(C51)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(C53)=Sof(H53a)=Sof(H53b)=
 Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=
 Sof(H58)=Sof(C59)=FVAR(2)
 Fixed X: C22A(0.63785)
 Fixed Y: C22A(1.08767)
 Fixed Z: C22A(0.62357)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C45(H45), C20A(H20A), C45A(H45A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C18(H18a,H18b), C27(H27a,H27b), C28(H28a,H28b), C41(H41a,
 H41b), C43(H43a,H43b), C52(H52a,H52b), C53(H53a,H53b), C27A(H27c,H27d),
 C28A(H28c,H28d), C41A(H41c,H41d), C43A(H43c,H43d), C52A(H52c,H52d), C53A(H53c,
 H53d)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C2(H2), C3(H3), C4(H4), C22(H22), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C39(H39), C47(H47),
  C48(H48), C49(H49), C50(H50), C55(H55), C56(H56), C57(H57), C58(H58),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C37A(H37A), C39A(H39A), C47A(H47A), C48A(H48A),
 C49A(H49A), C50A(H50A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A)
5.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c),
 C42(H42a,H42b,H42c), C44(H44a,H44b,H44c), C42A(H42d,H42e,H42f), C44A(H44d,H44e,
 H44f)
;
_shelx_res_checksum              90870
_olex2_submission_special_instructions 'No special instructions were received'