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_7703792
_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         'C70 H75 Cl2 Co N3, C H2 Cl2'
_chemical_formula_sum            'C71 H77 Cl4 Co N3'
_chemical_formula_weight         1173.08
_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   mixed
_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                 110.514(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8218(7)
_cell_length_b                   26.1887(9)
_cell_length_c                   19.0442(8)
_cell_measurement_reflns_used    19000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.5340
_cell_measurement_theta_min      1.7290
_cell_volume                     6456.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_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      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.555
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       needle
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1002P)^2^+4.2205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7133
_reflns_number_total             11394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00576b2.cif
_cod_data_source_block           Co5
_cod_depositor_comments
'Adding full bibliography for 7703791--7703793.cif.'
_cod_database_code               7703792
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.787
_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
 C50-C49 = C74-C49 = C53-C51 = C53-C75 = C51-C50 = C75-C74 = C28-C27 = C28-C76
 = C26-C25 = C77-C25 = C27-C26 = C76-C77
 1.53 with sigma of 0.01
 C1-C2 = C11-C73 = C10-C11 = C10-C9 = C8-C9 = C7-C8 = C7-C6
 1.53 with sigma of 0.01
 C9A-C1 = C9A-C8A = C8A-C7A = C7A-C4
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C27 \\sim C26 \\sim C77 \\sim C76 \\sim C75 \\sim C51 \\sim C50 \\sim C74:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C1 \\sim C10 \\sim C7 \\sim C9 \\sim C8 \\sim C73: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(H25c)=Sof(H25d)=Sof(H28c)=Sof(H28d)=Sof(H1bd)=Sof(H1be)=Sof(H6)=Sof(H49c)=
 Sof(H49d)=Sof(H53c)=Sof(H53d)=Sof(C73)=Sof(H73a)=Sof(H73b)=Sof(H73c)=Sof(C51)=
 Sof(H51a)=Sof(H51b)=Sof(C50)=Sof(H50a)=Sof(H50b)=Sof(C27)=Sof(H27a)=Sof(H27b)=
 Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=
 Sof(H8Ab)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=1-FVAR(1)
 Sof(H25a)=Sof(H25b)=Sof(C77)=Sof(H77a)=Sof(H77b)=Sof(C76)=Sof(H76a)=Sof(H76b)=
 Sof(H28a)=Sof(H28b)=Sof(H1aa)=Sof(H1ab)=Sof(H1ac)=Sof(H4)=Sof(C10)=Sof(H10a)=
 Sof(H10b)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H49a)=Sof(H49b)=Sof(C74)=Sof(H74a)=
 Sof(H74b)=Sof(C75)=Sof(H75a)=Sof(H75b)=Sof(H53a)=Sof(H53b)=Sof(C9)=Sof(H9a)=
 Sof(H9b)=Sof(C8)=Sof(H8a)=Sof(H8b)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C29(H29), C48(H48), C55(H55), C60(H60)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C22(H22a,H22b), C21(H21a,H21b), C20(H20a,H20b), C25(H25a,
 H25b), C25(H25c,H25d), C77(H77a,H77b), C76(H76a,H76b), C28(H28a,H28b),
 C28(H28c,H28d), C1(H1bd,H1be), C10(H10a,H10b), C7(H7a,H7b), C49(H49a,H49b),
 C49(H49c,H49d), C74(H74a,H74b), C75(H75a,H75b), C53(H53a,H53b), C53(H53c,H53d),
  C56(H56a,H56b), C57(H57a,H57b), C58(H58a,H58b), C59(H59a,H59b), C2AA(H2Aa,
 H2Ab), C9(H9a,H9b), C8(H8a,H8b), C51(H51a,H51b), C50(H50a,H50b), C27(H27a,
 H27b), C26(H26a,H26b), C7A(H7Aa,H7Ab), C8A(H8Aa,H8Ab), C9A(H9Aa,H9Ab)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C4(H4), C5(H5), C6(H6),
 C46(H46), C44(H44), C66(H66), C65(H65), C64(H64), C63(H63), C62(H62), C72(H72),
  C71(H71), C70(H70), C69(H69), C68(H68)
5.d Idealised Me refined as rotating group:
 C1(H1aa,H1ab,H1ac), C73(H73a,H73b,H73c)
;
_shelx_res_checksum              21664
_olex2_submission_special_instructions 'No special instructions were received'