Controlled polymerization of isoprene promoted by a type of hemilabile XPN3 (X = O, S) ligand supported cobalt(ii) complexes: the role of a hemilabile donor on the level of control
Chen, Huafeng; Pan, Weijing; Huang, Kuo-Wei; Zhang, Xuequan; Gong, Dirong; Polym. Chem. 8 (2017) 1805–; doi:10.1039/C7PY00252A

data_1545299
_publ_section_title
;
 Controlled polymerization of isoprene promoted by a type of hemilabile
 X&#xE001;PN3 (X = O, S) ligand supported cobalt(ii) complexes: the role
 of a hemilabile donor on the level of control
;
_journal_issue                   11
_journal_name_full               'Polym. Chem.'
_journal_page_first              1805
_journal_paper_doi               10.1039/C7PY00252A
_journal_volume                  8
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H17 Cl2 Co N4 O P, C3 H7 N O'
_chemical_formula_sum            'C23 H24 Cl2 Co N5 O2 P'
_chemical_formula_weight         563.27
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.612(3)
_cell_angle_beta                 110.925(2)
_cell_angle_gamma                103.559(2)
_cell_formula_units_Z            1
_cell_length_a                   7.881(2)
_cell_length_b                   8.610(2)
_cell_length_c                   10.582(3)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.563
_cell_volume                     619.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4268
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             289
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                3418
_reflns_number_total             3528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7py00252a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1545298--1545301.cif.'
_cod_database_code               1545299
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C5(H5), C6(H6), C7(H7), C3(H3), C2(H2), C14(H14), C12(H12),
 C11(H11), C10(H10), C16(H16), C20(H20), C19(H19), C23(H23), C18(H18), C17(H17)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'