Polymerisation of styrene using pincer type amine functionalized azo aromatic complexes of Co(II) as catalysts.
Goswami, Bappaditya; Khatua, Manas; Samanta, Subhas; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1454–1463; doi:10.1039/d1dt02622d

data_7709090
_publ_section_title
;
 Polymerisation of styrene using pincer type amine functionalized azo
 aromatic complexes of Co(II) as catalysts.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1454
_journal_page_last               1463
_journal_paper_doi               10.1039/d1dt02622d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C18 H16 Cl2 Co N4, C2 H3 N'
_chemical_formula_sum            'C20 H19 Cl2 Co N5'
_chemical_formula_weight         459.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-21
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.494(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0005(4)
_cell_length_b                   22.9904(10)
_cell_length_c                   11.6606(7)
_cell_measurement_reflns_used    5136
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.1170
_cell_measurement_theta_min      1.9740
_cell_volume                     2094.00(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -49.00   11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.7422   90.0000   47.0000 60

  2 omega  -38.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.7422   57.0000 -180.0000 115

  3 omega  -20.00   29.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -      -26.9836  -99.0000   30.0000 49

  4 omega  -10.00  105.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -       28.4680   57.0000 -120.0000 115

  5 omega  -48.00   67.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -       28.4680  -57.0000   90.0000 115

  6 omega  -48.00   39.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -       28.4680  -57.0000  -60.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0242550000
_diffrn_orient_matrix_UB_12      -0.0276407000
_diffrn_orient_matrix_UB_13      0.0250324000
_diffrn_orient_matrix_UB_21      0.0849587000
_diffrn_orient_matrix_UB_22      0.0047119000
_diffrn_orient_matrix_UB_23      -0.0068615000
_diffrn_orient_matrix_UB_31      0.0210904000
_diffrn_orient_matrix_UB_32      0.0128130000
_diffrn_orient_matrix_UB_33      0.0566564000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13095
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1002P)^2^+2.5790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3377
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt02622d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7709090--7709093.cif.'
_cod_database_code               7709090
_chemical_oxdiff_formula         'C H N Co Cl'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N4)
3.a Ternary CH refined with riding coordinates:
 N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C8(H8), C3(H3), C10(H10), C4(H4A), C9(H9), C18(H18),
 C17(H17), C16(H16), C15(H15), C14(H14)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'