#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/65/4316511.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_4316511
loop_
_publ_author_name
'Volodimir D. Vreshch'
'Jen-Hsien Yang'
'Haitao Zhang'
'Alexander S. Filatov'
'Evgeny V. Dikarev'
_publ_contact_author_address
;
 Department of Chemistry
 University at Albany, SUNY
 1400 Washington Avenue
 Albany, NY 12222
;
_publ_contact_author_email       dikarev@albany.edu
_publ_contact_author_fax         (518)4423462
_publ_contact_author_name        'Evgeny V. Dikarev'
_publ_contact_author_phone       (518)4424401
_publ_section_title
;
 Monomeric Square-Planar Cobalt(II) Acetylacetonate: Mystery or Mistake?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8430
_journal_page_last               8434
_journal_paper_doi               10.1021/ic100963r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C30 H42 Co3 O12, 2(C H Cl3)'
_chemical_formula_sum            'C32 H44 Cl6 Co3 O12'
_chemical_formula_weight         1010.16
_chemical_name_systematic
;
 (2,4-Pentanedionato) cobalt(ii) chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.682(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.744(3)
_cell_length_b                   8.4785(18)
_cell_length_c                   16.815(4)
_cell_measurement_reflns_used    7169
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.69
_cell_volume                     2091.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.7146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3578
_reflns_number_total             4050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100963r_si_001_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.493558(18) 0.11719(3) 0.159856(16) 0.01729(10) Uani 1 1 d . . .
Co2 Co 0.5 0 0 0.01593(11) Uani 1 2 d S . .
O3 O 0.53389(10) -0.00530(16) 0.26187(8) 0.0216(3) Uani 1 1 d . . .
O5 O 0.59840(9) 0.08675(16) 0.08638(8) 0.0186(3) Uani 1 1 d . . .
O6 O 0.56492(9) 0.30637(17) 0.21030(9) 0.0223(3) Uani 1 1 d . . .
O4 O 0.45963(9) -0.09946(15) 0.10486(8) 0.0190(3) Uani 1 1 d . . .
O1 O 0.43136(9) 0.19090(16) 0.04874(8) 0.0195(3) Uani 1 1 d . . .
O2 O 0.37686(9) 0.18282(18) 0.20693(9) 0.0246(3) Uani 1 1 d . . .
C1 C 0.32485(15) 0.2945(3) -0.05327(14) 0.0274(5) Uani 1 1 d . . .
H1A H 0.3599 0.3848 -0.0661 0.041 Uiso 1 1 calc R . .
H1B H 0.2611 0.3196 -0.0611 0.041 Uiso 1 1 calc R . .
H1C H 0.3375 0.2082 -0.0874 0.041 Uiso 1 1 calc R . .
C2 C 0.35001(14) 0.2490(2) 0.03257(13) 0.0205(4) Uani 1 1 d . . .
C3 C 0.28993(14) 0.2747(2) 0.08889(13) 0.0239(5) Uani 1 1 d . . .
H3 H 0.2338 0.3182 0.0708 0.029 Uiso 1 1 calc R . .
C4 C 0.30520(14) 0.2414(2) 0.17178(14) 0.0237(5) Uani 1 1 d . . .
C5 C 0.22905(15) 0.2776(3) 0.22309(15) 0.0347(6) Uani 1 1 d . . .
H5A H 0.245 0.2388 0.2762 0.052 Uiso 1 1 calc R . .
H5B H 0.174 0.2275 0.2007 0.052 Uiso 1 1 calc R . .
H5C H 0.2199 0.3896 0.2248 0.052 Uiso 1 1 calc R . .
C6 C 0.54592(15) -0.2048(3) 0.36023(13) 0.0261(5) Uani 1 1 d . . .
H6A H 0.5804 -0.1248 0.3902 0.039 Uiso 1 1 calc R . .
H6B H 0.581 -0.3003 0.3608 0.039 Uiso 1 1 calc R . .
H6C H 0.4903 -0.2241 0.3839 0.039 Uiso 1 1 calc R . .
C7 C 0.52401(13) -0.1504(2) 0.27524(12) 0.0200(4) Uani 1 1 d . . .
C8 C 0.49357(14) -0.2657(2) 0.21704(13) 0.0209(4) Uani 1 1 d . . .
H8 H 0.4925 -0.3697 0.2344 0.025 Uiso 1 1 calc R . .
C9 C 0.46543(13) -0.2387(2) 0.13730(13) 0.0191(4) Uani 1 1 d . . .
C10 C 0.43599(16) -0.3754(2) 0.08389(14) 0.0261(5) Uani 1 1 d . . .
H10A H 0.3707 -0.3773 0.0749 0.039 Uiso 1 1 calc R . .
H10B H 0.4572 -0.472 0.1089 0.039 Uiso 1 1 calc R . .
H10C H 0.4612 -0.364 0.0337 0.039 Uiso 1 1 calc R . .
C11 C 0.73558(14) 0.1224(2) 0.02409(13) 0.0233(5) Uani 1 1 d . . .
H11A H 0.7681 0.0285 0.0415 0.035 Uiso 1 1 calc R . .
H11B H 0.7782 0.2061 0.0181 0.035 Uiso 1 1 calc R . .
H11C H 0.7007 0.1028 -0.0262 0.035 Uiso 1 1 calc R . .
C12 C 0.67248(13) 0.1688(2) 0.08514(12) 0.0185(4) Uani 1 1 d . . .
C13 C 0.69647(14) 0.2894(2) 0.13865(13) 0.0216(4) Uani 1 1 d . . .
H13 H 0.7523 0.3381 0.1342 0.026 Uiso 1 1 calc R . .
C14 C 0.64494(14) 0.3466(2) 0.19948(13) 0.0202(4) Uani 1 1 d . . .
C15 C 0.68981(15) 0.4702(3) 0.25531(14) 0.0285(5) Uani 1 1 d . . .
H15A H 0.6721 0.5733 0.236 0.043 Uiso 1 1 calc R . .
H15B H 0.7548 0.4598 0.2575 0.043 Uiso 1 1 calc R . .
H15C H 0.6709 0.4557 0.3078 0.043 Uiso 1 1 calc R . .
C16 C 0.46360(16) 0.2560(3) 0.38142(14) 0.0286(5) Uani 1 1 d . . .
H16 H 0.4758 0.2299 0.3267 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.56831(5) 0.27130(11) 0.44135(4) 0.0555(2) Uani 1 1 d . . .
Cl2 Cl 0.40452(5) 0.43640(7) 0.38020(5) 0.0509(2) Uani 1 1 d . . .
Cl3 Cl 0.39660(4) 0.10540(7) 0.41772(4) 0.03522(16) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 89.97(6) . . ?
O2 Co1 O6 92.52(6) . . ?
O3 Co1 O6 87.46(6) . . ?
O2 Co1 O5 164.78(6) . . ?
O3 Co1 O5 105.25(6) . . ?
O6 Co1 O5 87.82(6) . . ?
O2 Co1 O1 87.31(6) . . ?
O3 Co1 O1 165.14(6) . . ?
O6 Co1 O1 107.25(6) . . ?
O5 Co1 O1 78.08(6) . . ?
O2 Co1 O4 103.69(6) . . ?
O3 Co1 O4 87.81(6) . . ?
O6 Co1 O4 163.10(6) . . ?
O5 Co1 O4 77.81(5) . . ?
O1 Co1 O4 78.66(6) . . ?
O2 Co1 Co2 124.31(4) . . ?
O3 Co1 Co2 125.12(4) . . ?
O6 Co1 Co2 126.33(4) . . ?
O5 Co1 Co2 46.33(4) . . ?
O1 Co1 Co2 47.25(4) . . ?
O4 Co1 Co2 46.61(4) . . ?
O5 Co2 O5 180.00(9) . 3_655 ?
O5 Co2 O4 102.04(6) . 3_655 ?
O5 Co2 O4 77.96(6) 3_655 3_655 ?
O5 Co2 O4 77.96(6) . . ?
O5 Co2 O4 102.04(6) 3_655 . ?
O4 Co2 O4 180.00(10) 3_655 . ?
O5 Co2 O1 102.32(5) . 3_655 ?
O5 Co2 O1 77.68(5) 3_655 3_655 ?
O4 Co2 O1 78.18(5) 3_655 3_655 ?
O4 Co2 O1 101.82(5) . 3_655 ?
O5 Co2 O1 77.68(5) . . ?
O5 Co2 O1 102.32(5) 3_655 . ?
O4 Co2 O1 101.82(5) 3_655 . ?
O4 Co2 O1 78.18(5) . . ?
O1 Co2 O1 180.00(9) 3_655 . ?
O5 Co2 Co1 133.52(4) . 3_655 ?
O5 Co2 Co1 46.48(4) 3_655 3_655 ?
O4 Co2 Co1 46.65(4) 3_655 3_655 ?
O4 Co2 Co1 133.35(4) . 3_655 ?
O1 Co2 Co1 46.58(4) 3_655 3_655 ?
O1 Co2 Co1 133.42(4) . 3_655 ?
O5 Co2 Co1 46.48(4) . . ?
O5 Co2 Co1 133.52(4) 3_655 . ?
O4 Co2 Co1 133.35(4) 3_655 . ?
O4 Co2 Co1 46.65(4) . . ?
O1 Co2 Co1 133.42(4) 3_655 . ?
O1 Co2 Co1 46.58(4) . . ?
Co1 Co2 Co1 180.000(11) 3_655 . ?
C7 O3 Co1 128.04(13) . . ?
C12 O5 Co2 135.06(13) . . ?
C12 O5 Co1 128.11(13) . . ?
Co2 O5 Co1 87.19(5) . . ?
C14 O6 Co1 126.95(13) . . ?
C9 O4 Co2 134.99(13) . . ?
C9 O4 Co1 127.47(13) . . ?
Co2 O4 Co1 86.75(5) . . ?
C2 O1 Co1 127.83(13) . . ?
C2 O1 Co2 132.46(13) . . ?
Co1 O1 Co2 86.18(5) . . ?
C4 O2 Co1 128.70(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.0(2) . . ?
O1 C2 C1 115.63(18) . . ?
C3 C2 C1 120.33(19) . . ?
C2 C3 C4 126.46(19) . . ?
C2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
O2 C4 C3 125.70(19) . . ?
O2 C4 C5 116.6(2) . . ?
C3 C4 C5 117.72(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.52(19) . . ?
O3 C7 C6 116.76(19) . . ?
C8 C7 C6 117.71(18) . . ?
C9 C8 C7 126.66(19) . . ?
C9 C8 H8 116.7 . . ?
C7 C8 H8 116.7 . . ?
O4 C9 C8 123.90(19) . . ?
O4 C9 C10 116.50(18) . . ?
C8 C9 C10 119.56(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 123.17(18) . . ?
O5 C12 C11 116.69(17) . . ?
C13 C12 C11 120.09(18) . . ?
C12 C13 C14 126.89(19) . . ?
C12 C13 H13 116.6 . . ?
C14 C13 H13 116.6 . . ?
O6 C14 C13 126.02(19) . . ?
O6 C14 C15 117.15(19) . . ?
C13 C14 C15 116.82(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl2 C16 Cl3 109.91(13) . . ?
Cl2 C16 Cl1 110.34(13) . . ?
Cl3 C16 Cl1 110.16(13) . . ?
Cl2 C16 H16 108.8 . . ?
Cl3 C16 H16 108.8 . . ?
Cl1 C16 H16 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0411(14) . ?
Co1 O3 2.0427(15) . ?
Co1 O6 2.0548(15) . ?
Co1 O5 2.0882(14) . ?
Co1 O1 2.0936(15) . ?
Co1 O4 2.0947(14) . ?
Co1 Co2 2.8762(6) . ?
Co2 O5 2.0828(14) . ?
Co2 O5 2.0828(14) 3_655 ?
Co2 O4 2.0933(14) 3_655 ?
Co2 O4 2.0933(14) . ?
Co2 O1 2.1166(14) 3_655 ?
Co2 O1 2.1166(14) . ?
Co2 Co1 2.8762(6) 3_655 ?
O3 C7 1.261(2) . ?
O5 C12 1.297(2) . ?
O6 C14 1.259(2) . ?
O4 C9 1.300(2) . ?
O1 C2 1.300(2) . ?
O2 C4 1.260(3) . ?
C1 C2 1.505(3) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.377(3) . ?
C3 C4 1.418(3) . ?
C3 H3 0.93 . ?
C4 C5 1.514(3) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.506(3) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 C8 1.424(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.93 . ?
C9 C10 1.503(3) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.505(3) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 C13 1.385(3) . ?
C13 C14 1.419(3) . ?
C13 H13 0.93 . ?
C14 C15 1.514(3) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 Cl2 1.759(2) . ?
C16 Cl3 1.760(2) . ?
C16 Cl1 1.763(2) . ?
C16 H16 0.98 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O2 0.98 2.40 3.144(3) 132.3 .
C16 H16 O3 0.98 2.47 3.231(3) 134.6 .
C16 H16 O6 0.98 2.55 3.398(3) 145.1 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132449
