One-pot synthesis of cobalt complexes with 2,6-bis(arylimino)phenoxyl/phenthioxyl ligands and catalysis on isoprene polymerization.
Chen, Xue-Meng; Huang, Li-Cheng; Gao, Wei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5218–5225; doi:10.1039/d1dt00371b

data_7706828
_publ_section_title
;
 One-pot synthesis of cobalt complexes with
 2,6-bis(arylimino)phenoxyl/phenthioxyl ligands and catalysis on isoprene
 polymerization.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5218
_journal_page_last               5225
_journal_paper_doi               10.1039/d1dt00371b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C32 H40 Cl2 Co N2 O, C7 H8'
_chemical_formula_sum            'C39 H48 Cl2 Co N2 O'
_chemical_formula_weight         690.62
_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     direct
_audit_creation_date             2021-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2116(7)
_cell_length_b                   15.6053(8)
_cell_length_c                   18.0770(10)
_cell_measurement_reflns_used    8936
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.35
_cell_volume                     3728.5(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         2.043
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+10.7671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5035
_reflns_number_total             6578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00371b2.cif
_cod_data_source_block           Complex_1a
_cod_depositor_comments
'Adding full bibliography for 7706827--7706830.cif.'
_cod_database_code               7706828
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C27(H27), C18(H18), C30(H30), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C4(H4), C11(H11), C24(H24), C8(H8), C25(H25),
 C23(H23), C12(H12), C13(H13), C34(H34), C35(H35), C37(H37), C38(H38), C36(H36)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C32(H32A,
 H32B,H32C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              2006
_shelx_hkl_checksum              78686
_olex2_submission_special_instructions 'No special instructions were received'