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_7709091
_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         'C16 H20 Cl2 Co N4'
_chemical_formula_sum            'C16 H20 Cl2 Co N4'
_chemical_formula_weight         398.19
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-11-29 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.34(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.252(6)
_cell_length_b                   11.780(5)
_cell_length_c                   19.686(18)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      52.11
_cell_measurement_theta_min      3.57
_cell_volume                     3531(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42925
_diffrn_reflns_theta_full        52.03
_diffrn_reflns_theta_max         52.03
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.427
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.2110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1675 before and 0.1011 after correction.
The Ratio of minimum to maximum transmission is 0.2812.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+2.6799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3811
_reflns_number_total             3929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt02622d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7709090--7709093.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H40 Cl4 Co2 N8'
_cod_original_formula_weight         796.38
_cod_original_formula_moiety         '2(C16 H20 Cl2 Co N4)'
_cod_original_formula_units_Z            4
_cod_database_code               7709091
_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.a Ternary CH refined with riding coordinates:
 N4a(H4aa), N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C12a(H12c,H12d), C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C8a(H8a), C5(H5), C10(H10), C10a(H10a), C9(H9), C3(H3), C1(H1), C8(H8),
 C4(H4a), C5a(H5a), C1a(H1a), C9a(H9a), C4a(H4ab), C3a(H3a), C2(H2), C2a(H2a)
2.d Idealised Me refined as rotating group:
 C16a(H16d,H16e,H16f), C14a(H14d,H14e,H14f), C14(H14a,H14b,H14c), C15a(H15d,
 H15e,H15f), C16(H16a,H16b,H16c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'