Controlling the molecular weights of polyethylene waxes using the highly active precatalysts of 2-(1-aryliminoethyl)-9-arylimino-5,6,7,8-tetrahydrocycloheptapyridylcobalt chlorides: synthesis, characterization, and catalytic behavior.
Huang, Fang; Zhang, Wenjuan; Yue, Erlin; Liang, Tongling; Hu, Xinquan; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 45 (2015) 657–666; doi:10.1039/c5dt03779d

data_7037212
_publ_section_title
;
 Controlling the molecular weights of polyethylene waxes using the highly
 active precatalysts of
 2-(1-aryliminoethyl)-9-arylimino-5,6,7,8-tetrahydrocycloheptapyridylcobalt
 chlorides: synthesis, characterization, and catalytic behavior.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              657
_journal_page_last               666
_journal_paper_doi               10.1039/c5dt03779d
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C36 H47 Cl2 Co N3'
_chemical_formula_sum            'C36 H47 Cl2 Co N3'
_chemical_formula_weight         651.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                110.60(3)
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                91.19(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1872(18)
_cell_length_b                   18.382(4)
_cell_length_c                   24.108(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      .91
_cell_volume                     3776.3(16)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.109
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13235
_refine_ls_number_restraints     1002
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1492P)^2^+13.3259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                9380
_reflns_number_total             13235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03779d1.cif
_cod_data_source_block           Co3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037211--7037213.cif.
;
_cod_original_cell_volume        3776.1(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037212
_refine_ls_r_factor_ref          0.1292