#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022148
loop_
_publ_author_name
'Jeon, Jong Yeob'
'Lee, Jung Jae'
'Varghese, Jobi Kodiyan'
'Na, Sung Jae'
'Sujith, S.'
'Go, Min Jeong'
'Lee, Junseong'
'Ok, Myung-Ahn'
'Lee, Bun Yeoul'
_publ_section_title
;
 CO2/ethylene oxide copolymerization and ligand variation for a highly
 active salen-cobalt(III) complex tethering 4 quaternary ammonium salts.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9245
_journal_page_last               9254
_journal_paper_doi               10.1039/c2dt31854g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C29 H37 Cl2 Co N2 O4'
_chemical_formula_weight         607.44
_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
_cell_angle_alpha                111.8210(10)
_cell_angle_beta                 94.2400(10)
_cell_angle_gamma                101.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0530(3)
_cell_length_b                   11.5924(3)
_cell_length_c                   12.9469(4)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.48
_cell_volume                     1357.30(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16948
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0289
_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/[σ²(Fo²)+(0.0498P)²+0.9204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4688
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31854g.txt
_cod_data_source_block           lby01-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.63928(2) 0.357503(19) 0.758271(17) 0.01067(8) Uani 1 1 d .
N1 N 0.67514(14) 0.38996(13) 0.91273(11) 0.0124(3) Uani 1 1 d .
N2 N 0.58410(14) 0.18141(13) 0.73818(11) 0.0122(3) Uani 1 1 d .
O1 O 0.69805(12) 0.52905(11) 0.78133(9) 0.0137(2) Uani 1 1 d .
O2 O 0.81556(11) 0.33628(11) 0.73742(9) 0.0139(2) Uani 1 1 d .
C1 C 0.80075(16) 0.60502(15) 0.86010(13) 0.0129(3) Uani 1 1 d .
C2 C 0.87353(17) 0.71383(16) 0.84349(14) 0.0141(3) Uani 1 1 d .
C3 C 0.97682(17) 0.80364(16) 0.92587(14) 0.0157(3) Uani 1 1 d .
H3 H 1.0233 0.8757 0.9136 0.019 Uiso 1 1 calc R
C4 C 1.01573(17) 0.79233(16) 1.02732(14) 0.0152(3) Uani 1 1 d .
C5 C 0.94900(17) 0.68516(16) 1.04231(13) 0.0147(3) Uani 1 1 d .
H5 H 0.9756 0.6755 1.1100 0.018 Uiso 1 1 calc R
C6 C 0.84231(17) 0.58908(15) 0.96043(13) 0.0132(3) Uani 1 1 d .
C7 C 0.83304(18) 0.72712(16) 0.73490(14) 0.0172(3) Uani 1 1 d .
H7A H 0.8994 0.7979 0.7298 0.026 Uiso 1 1 calc R
H7B H 0.7415 0.7445 0.7331 0.026 Uiso 1 1 calc R
H7C H 0.8318 0.6476 0.6711 0.026 Uiso 1 1 calc R
C8 C 1.12418(18) 0.89558(17) 1.11869(15) 0.0193(4) Uani 1 1 d .
H8A H 1.1537 0.8628 1.1741 0.029 Uiso 1 1 calc R
H8B H 1.0862 0.9696 1.1560 0.029 Uiso 1 1 calc R
H8C H 1.2030 0.9213 1.0853 0.029 Uiso 1 1 calc R
C9 C 0.77141(16) 0.48163(15) 0.98573(13) 0.0129(3) Uani 1 1 d .
C10 C 0.81425(18) 0.48298(16) 1.10050(14) 0.0162(3) Uani 1 1 d .
H10A H 0.7757 0.3990 1.1012 0.024 Uiso 1 1 calc R
H10B H 0.7802 0.5485 1.1577 0.024 Uiso 1 1 calc R
H10C H 0.9146 0.5023 1.1171 0.024 Uiso 1 1 calc R
C11 C 0.59662(17) 0.28462(15) 0.93930(13) 0.0132(3) Uani 1 1 d .
H11 H 0.6631 0.2430 0.9650 0.016 Uiso 1 1 calc R
C12 C 0.50554(17) 0.32644(16) 1.02957(14) 0.0159(3) Uani 1 1 d .
H12A H 0.5619 0.3926 1.1001 0.019 Uiso 1 1 calc R
H12B H 0.4353 0.3633 1.0038 0.019 Uiso 1 1 calc R
C13 C 0.43592(18) 0.20955(17) 1.05078(14) 0.0183(4) Uani 1 1 d .
H13A H 0.5068 0.1764 1.0806 0.022 Uiso 1 1 calc R
H13B H 0.3758 0.2354 1.1083 0.022 Uiso 1 1 calc R
C14 C 0.35089(18) 0.10415(17) 0.94347(15) 0.0199(4) Uani 1 1 d .
H14A H 0.2738 0.1342 0.9182 0.024 Uiso 1 1 calc R
H14B H 0.3117 0.0286 0.9595 0.024 Uiso 1 1 calc R
C15 C 0.43746(18) 0.06520(16) 0.84894(14) 0.0172(3) Uani 1 1 d .
H15A H 0.5095 0.0271 0.8703 0.021 Uiso 1 1 calc R
H15B H 0.3786 0.0009 0.7787 0.021 Uiso 1 1 calc R
C16 C 0.50342(17) 0.18481(15) 0.83016(13) 0.0137(3) Uani 1 1 d .
H16 H 0.4261 0.2236 0.8180 0.016 Uiso 1 1 calc R
C17 C 0.62836(16) 0.08979(15) 0.66840(13) 0.0136(3) Uani 1 1 d .
C18 C 0.59093(19) -0.04851(16) 0.65245(15) 0.0188(4) Uani 1 1 d .
H18A H 0.5284 -0.0985 0.5811 0.028 Uiso 1 1 calc R
H18B H 0.5458 -0.0562 0.7149 0.028 Uiso 1 1 calc R
H18C H 0.6743 -0.0809 0.6509 0.028 Uiso 1 1 calc R
C19 C 0.72879(17) 0.12091(16) 0.59930(13) 0.0140(3) Uani 1 1 d .
C20 C 0.74634(17) 0.02548(16) 0.49827(14) 0.0162(3) Uani 1 1 d .
H20 H 0.6861 -0.0571 0.4712 0.019 Uiso 1 1 calc R
C21 C 0.84847(18) 0.04864(17) 0.43770(14) 0.0174(3) Uani 1 1 d .
C22 C 0.93215(17) 0.17236(17) 0.47738(14) 0.0168(3) Uani 1 1 d .
H22 H 1.0022 0.1899 0.4362 0.020 Uiso 1 1 calc R
C23 C 0.91731(17) 0.27034(16) 0.57392(14) 0.0156(3) Uani 1 1 d .
C24 C 0.81794(16) 0.24394(16) 0.63979(13) 0.0135(3) Uani 1 1 d .
C25 C 0.87210(19) -0.05568(18) 0.33317(15) 0.0226(4) Uani 1 1 d .
H25A H 0.7972 -0.1321 0.3117 0.034 Uiso 1 1 calc R
H25B H 0.9595 -0.0764 0.3487 0.034 Uiso 1 1 calc R
H25C H 0.8749 -0.0261 0.2715 0.034 Uiso 1 1 calc R
C26 C 0.99844(18) 0.40559(17) 0.60997(15) 0.0188(3) Uani 1 1 d .
H26A H 1.0377 0.4164 0.5461 0.028 Uiso 1 1 calc R
H26B H 1.0726 0.4246 0.6717 0.028 Uiso 1 1 calc R
H26C H 0.9380 0.4642 0.6357 0.028 Uiso 1 1 calc R
O3 O 0.55928(12) 0.32049(11) 0.60136(9) 0.0144(2) Uani 1 1 d .
O4 O 0.44529(12) 0.37268(11) 0.74126(10) 0.0150(2) Uani 1 1 d .
C27 C 0.44875(17) 0.34367(15) 0.63672(14) 0.0152(3) Uani 1 1 d .
C28 C 0.32546(18) 0.33352(17) 0.55914(15) 0.0212(4) Uani 1 1 d .
H28A H 0.2627 0.2495 0.5371 0.032 Uiso 1 1 calc R
H28B H 0.3541 0.3439 0.4918 0.032 Uiso 1 1 calc R
H28C H 0.2786 0.4005 0.5976 0.032 Uiso 1 1 calc R
C29 C 0.29812(19) 0.68340(19) 0.61312(16) 0.0241(4) Uani 1 1 d .
H29A H 0.2440 0.6053 0.5499 0.029 Uiso 1 1 calc R
H29B H 0.3201 0.7523 0.5849 0.029 Uiso 1 1 calc R
Cl2 Cl 0.45200(5) 0.65361(4) 0.66136(4) 0.02506(11) Uani 1 1 d .
Cl3 Cl 0.19958(5) 0.72935(5) 0.72339(4) 0.02852(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 Co1 O1 89.50(5)
O2 Co1 N1 92.26(5)
O1 Co1 N1 93.86(5)
O2 Co1 N2 89.20(5)
O1 Co1 N2 178.02(5)
N1 Co1 N2 84.69(6)
O2 Co1 O3 100.02(5)
O1 Co1 O3 88.83(5)
N1 Co1 O3 167.45(5)
N2 Co1 O3 92.87(5)
O2 Co1 O4 166.15(5)
O1 Co1 O4 89.23(5)
N1 Co1 O4 101.58(5)
N2 Co1 O4 92.39(5)
O3 Co1 O4 66.17(5)
O2 Co1 C27 133.06(5)
O1 Co1 C27 88.44(5)
N1 Co1 C27 134.66(6)
N2 Co1 C27 93.55(6)
O3 Co1 C27 33.06(5)
O4 Co1 C27 33.11(5)
C9 N1 C11 122.09(14)
C9 N1 Co1 125.07(11)
C11 N1 Co1 112.02(10)
C17 N2 C16 131.01(14)
C17 N2 Co1 124.34(11)
C16 N2 Co1 103.97(10)
C1 O1 Co1 120.97(10)
C24 O2 Co1 112.79(10)
O1 C1 C6 125.24(15)
O1 C1 C2 116.29(14)
C6 C1 C2 118.45(15)
C3 C2 C1 120.16(15)
C3 C2 C7 121.66(15)
C1 C2 C7 118.18(15)
C2 C3 C4 122.25(15)
C5 C4 C3 117.89(15)
C5 C4 C8 120.95(15)
C3 C4 C8 121.13(15)
C4 C5 C6 122.49(15)
C5 C6 C1 118.65(15)
C5 C6 C9 119.00(14)
C1 C6 C9 122.17(15)
N1 C9 C6 121.36(14)
N1 C9 C10 121.33(14)
C6 C9 C10 117.30(14)
N1 C11 C12 114.68(13)
N1 C11 C16 108.27(12)
C12 C11 C16 107.90(13)
C13 C12 C11 108.67(13)
C14 C13 C12 111.59(14)
C13 C14 C15 111.62(14)
C16 C15 C14 108.37(14)
N2 C16 C15 123.29(14)
N2 C16 C11 105.45(12)
C15 C16 C11 110.04(13)
N2 C17 C19 118.59(14)
N2 C17 C18 126.02(15)
C19 C17 C18 115.36(14)
C24 C19 C20 119.20(15)
C24 C19 C17 119.77(14)
C20 C19 C17 120.72(15)
C21 C20 C19 121.99(16)
C20 C21 C22 117.67(15)
C20 C21 C25 121.87(16)
C22 C21 C25 120.46(15)
C23 C22 C21 122.84(15)
C22 C23 C24 119.21(16)
C22 C23 C26 122.49(15)
C24 C23 C26 118.25(15)
O2 C24 C19 123.38(14)
O2 C24 C23 117.76(15)
C19 C24 C23 118.86(15)
C27 O3 Co1 88.52(10)
C27 O4 Co1 87.98(10)
O3 C27 O4 117.32(15)
O3 C27 C28 121.95(15)
O4 C27 C28 120.71(15)
O3 C27 Co1 58.42(8)
O4 C27 Co1 58.91(8)
C28 C27 Co1 179.27(13)
Cl2 C29 Cl3 110.64(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 O2 1.8607(11)
Co1 O1 1.8643(11)
Co1 N1 1.8849(14)
Co1 N2 1.9217(14)
Co1 O3 1.9840(11)
Co1 O4 1.9949(12)
Co1 C27 2.3281(17)
N1 C9 1.298(2)
N1 C11 1.4887(19)
N2 C17 1.292(2)
N2 C16 1.4826(19)
O1 C1 1.308(2)
O2 C24 1.324(2)
C1 C6 1.423(2)
C1 C2 1.430(2)
C2 C3 1.377(2)
C2 C7 1.505(2)
C3 C4 1.403(2)
C4 C5 1.382(2)
C4 C8 1.509(2)
C5 C6 1.418(2)
C6 C9 1.471(2)
C9 C10 1.510(2)
C11 C12 1.532(2)
C11 C16 1.545(2)
C12 C13 1.531(2)
C13 C14 1.522(2)
C14 C15 1.535(2)
C15 C16 1.531(2)
C17 C19 1.478(2)
C17 C18 1.505(2)
C19 C24 1.413(2)
C19 C20 1.414(2)
C20 C21 1.382(2)
C21 C22 1.398(3)
C21 C25 1.514(2)
C22 C23 1.383(2)
C23 C24 1.422(2)
C23 C26 1.500(2)
O3 C27 1.271(2)
O4 C27 1.272(2)
C27 C28 1.494(2)
C29 Cl2 1.7676(19)
C29 Cl3 1.7745(19)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159879
