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_7049397
_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         'C63 H67 Cl2 Co N3'
_chemical_formula_sum            'C63 H67 Cl2 Co N3'
_chemical_formula_weight         996.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.408(3)
_cell_length_b                   20.900(4)
_cell_length_c                   18.114(4)
_cell_measurement_reflns_used    21567
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4841
_cell_measurement_theta_min      1.5785
_cell_volume                     6212(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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 5169 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         14194
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+2.4476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                13321
_reflns_number_total             14194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01109a2.cif
_cod_data_source_block           Co3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049396--7049399.cif.
;
_cod_database_code               7049397
_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:
 C22(H22), C16(H16), C43(H43), C49(H49), C46(H46), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C29(H29a,H29b), C56(H56a,H56b), C57(H57a,H57b)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C41(H41), C2(H2), C12(H12), C4(H4), C39(H39), C3(H3), C24(H24),
 C62(H62), C32(H32), C25(H25), C27(H27), C26(H26), C35(H35), C51(H51), C34(H34),
  C33(H33), C60(H60), C59(H59), C61(H61), C53(H53), C54(H54), C52(H52)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C47(H47a,H47b,H47c), C44(H44a,H44b,H44c),
 C18(H18a,H18b,H18c), C21(H21a,H21b,H21c), C17(H17a,H17b,H17c), C48(H48a,H48b,
 H48c), C45(H45a,H45b,H45c), C20(H20a,H20b,H20c)
;
_shelx_res_checksum              29842
_shelx_fab_checksum              1950
_olex2_submission_special_instructions 'No special instructions were received'