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_7049396
_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         'C55 H51 Cl2 Co N3'
_chemical_formula_sum            'C55 H51 Cl2 Co N3'
_chemical_formula_weight         883.81
_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             2018-07-31
_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                 96.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7015(4)
_cell_length_b                   14.7144(4)
_cell_length_c                   16.6079(4)
_cell_measurement_reflns_used    15700
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      31.2990
_cell_measurement_theta_min      1.8220
_cell_volume                     4780.8(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.877
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37223
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.510
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    0.509
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         13964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0495P)^2^+1.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10471
_reflns_number_total             13964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01109a2.cif
_cod_data_source_block           Co1
_cod_depositor_comments
'Adding full bibliography for 7049396--7049399.cif.'
_cod_database_code               7049396
_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.a Ternary CH refined with riding coordinates:
 C18(H18), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C25(H25a,H25b), C49(H49a,H49b), C48(H48a,H48b)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C35(H35), C4(H4), C12(H12), C2(H2), C43(H43), C54(H54), C28(H28),
 C20(H20), C46(H46), C44(H44), C23(H23), C14(H14), C29(H29), C45(H45), C3(H3),
 C51(H51), C21(H21), C31(H31), C22(H22), C30(H30), C53(H53), C52(H52)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C40(H40a,H40b,H40c), C16(H16a,H16b,H16c),
 C17(H17a,H17b,H17c), C39(H39a,H39b,H39c)
;
_shelx_res_checksum              12148
_shelx_fab_checksum              5328
_olex2_submission_special_instructions 'No special instructions were received'