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_7049398
_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         'C57 H55 Cl2 Co N3'
_chemical_formula_sum            'C57 H55 Cl2 Co N3'
_chemical_formula_weight         911.87
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                 103.227(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6315(14)
_cell_length_b                   16.2050(8)
_cell_length_c                   16.8625(10)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.4760
_cell_measurement_theta_min      1.7730
_cell_volume                     5754.1(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 0.999
_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  0.1189
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32074
_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         1.586
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39152
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       rod
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10351
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.1132
_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^)+(0.1863P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3165
_refine_ls_wR_factor_ref         0.3776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4436
_reflns_number_total             10351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01109a2.cif
_cod_data_source_block           Co4
_cod_depositor_comments
'Adding full bibliography for 7049396--7049399.cif.'
_cod_database_code               7049398
_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
 C49-C48 = C48-C47 = C47-C46 = C46-C45 = C45-C44
 1.39 with sigma of 0.01
 C41-C40 = C18-C17 = C18A-C16
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H40c)=Sof(H40d)=Sof(H40e)=Sof(H17c)=Sof(H17d)=Sof(H17e)=Sof(H42d)=
 Sof(H42e)=Sof(H16d)=Sof(H16e)=Sof(C18A)=Sof(H18d)=Sof(H18e)=Sof(H18f)=
 Sof(C41A)=Sof(H41d)=Sof(H41e)=Sof(H41f)=1-FVAR(1)
 Sof(H40a)=Sof(H40b)=Sof(H17a)=Sof(H17b)=Sof(H42a)=Sof(H42b)=Sof(H42c)=
 Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(H41c)=Sof(C18)=
 Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C17(H17a,H17b), C42(H42d,H42e), C51(H51a,H51b), C16(H16d,
 H16e), C50(H50a,H50b), C26(H26a,H26b), C27(H27a,H27b)
6.c Me refined with riding coordinates:
 C40(H40c,H40d,H40e), C18A(H18d,H18e,H18f)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C36(H36), C2(H2), C14(H14), C38(H38), C45(H45), C12(H12),
 C32(H32), C54(H54), C48(H48), C21(H21), C31(H31), C56(H56), C24(H24), C29(H29),
  C30(H30), C22(H22), C23(H23), C46(H46), C53(H53), C47(H47), C55(H55)
6.e Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C17(H17c,H17d,H17e), C42(H42a,H42b,H42c), C7(H7a,H7b,H7c),
 C16(H16a,H16b,H16c), C41(H41a,H41b,H41c), C18(H18a,H18b,H18c), C41A(H41d,H41e,
 H41f)
;
_shelx_res_checksum              10981
_shelx_fab_checksum              83965
_olex2_submission_special_instructions 'No special instructions were received'