#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026772.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_7026772
loop_
_publ_author_name
'Park, In-Hyeok'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Preparation and characterisation of divalent hard and soft metal (M = Ca,
 Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6:
 structural versatility.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9696
_journal_page_last               9704
_journal_paper_doi               10.1039/c0dt00696c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H24 Co N4 O2, 2(Cl O4)'
_chemical_formula_sum            'C28 H24 Cl2 Co N4 O10'
_chemical_formula_weight         706.34
_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
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.144(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.455(2)
_cell_length_b                   14.087(3)
_cell_length_c                   11.199(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.38
_cell_volume                     1584.3(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14571
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.7479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0332
_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/[σ²(Fo²)+(0.0447P)²+0.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3104
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00696c.txt
_cod_data_source_block           compound2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7026772
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 0.5000 0.0000 0.0000 0.02948(10) Uani 1 2 d S . .
Cl1 Cl 0.08826(4) 0.21338(3) 0.74787(4) 0.04291(13) Uani 1 1 d . . .
O1 O 0.1684(3) 0.1359(2) 0.7985(2) 0.0629(11) Uani 0.570(4) 1 d P A 1
O2 O 0.1622(3) 0.30069(19) 0.8177(3) 0.0612(9) Uani 0.570(4) 1 d P A 1
O3 O -0.0299(3) 0.2125(3) 0.7783(4) 0.0751(13) Uani 0.570(4) 1 d P A 1
O1' O 0.0146(8) 0.2705(5) 0.7919(5) 0.110(3) Uani 0.430(4) 1 d P A 2
O2' O 0.0547(5) 0.1097(3) 0.7756(4) 0.0697(14) Uani 0.430(4) 1 d P A 2
O3' O 0.2191(3) 0.2146(3) 0.7715(4) 0.0732(16) Uani 0.430(4) 1 d P A 2
O4 O 0.0564(2) 0.22024(13) 0.61506(15) 0.0868(7) Uani 1 1 d . A .
N1 N 0.68974(14) 0.05633(11) 0.08483(13) 0.0401(3) Uani 1 1 d . . .
C1 C 0.79204(17) 0.08992(12) 0.11771(15) 0.0356(4) Uani 1 1 d . . .
C2 C 0.92128(16) 0.13367(12) 0.15628(16) 0.0354(4) Uani 1 1 d . . .
C3 C 0.96986(17) 0.16743(13) 0.27684(18) 0.0418(4) Uani 1 1 d . . .
H3A H 0.9190 0.1604 0.3347 0.050 Uiso 1 1 calc R . .
C4 C 1.09282(19) 0.21131(15) 0.3120(2) 0.0523(5) Uani 1 1 d . . .
H4A H 1.1275 0.2341 0.3945 0.063 Uiso 1 1 calc R . .
C5 C 1.1645(2) 0.22186(16) 0.2276(2) 0.0589(6) Uani 1 1 d . . .
H5A H 1.2484 0.2529 0.2520 0.071 Uiso 1 1 calc R . .
C6 C 1.1173(2) 0.1885(2) 0.1087(2) 0.0680(7) Uani 1 1 d . . .
H6A H 1.1689 0.1960 0.0516 0.082 Uiso 1 1 calc R . .
C7 C 0.9945(2) 0.14396(18) 0.07144(19) 0.0552(5) Uani 1 1 d . . .
H7A H 0.9611 0.1208 -0.0111 0.066 Uiso 1 1 calc R . .
N2 N 0.44539(16) 0.01111(11) 0.16823(14) 0.0410(4) Uani 1 1 d . . .
C8 C 0.40215(18) 0.02032(13) 0.25017(15) 0.0372(4) Uani 1 1 d . . .
C9 C 0.34651(18) 0.02833(13) 0.35351(15) 0.0377(4) Uani 1 1 d . . .
C10 C 0.4007(2) 0.09192(13) 0.44960(16) 0.0425(4) Uani 1 1 d . . .
H10A H 0.4729 0.1319 0.4466 0.051 Uiso 1 1 calc R . .
C11 C 0.3471(2) 0.09556(15) 0.54934(17) 0.0511(5) Uani 1 1 d . . .
H11A H 0.3823 0.1388 0.6154 0.061 Uiso 1 1 calc R . .
C12 C 0.2428(3) 0.03687(17) 0.55346(19) 0.0588(6) Uani 1 1 d . . .
H12A H 0.2079 0.0392 0.6231 0.071 Uiso 1 1 calc R . .
C13 C 0.1889(3) -0.02524(17) 0.4573(2) 0.0590(6) Uani 1 1 d . . .
H13A H 0.1165 -0.0650 0.4607 0.071 Uiso 1 1 calc R . .
C14 C 0.2401(2) -0.02967(14) 0.35601(18) 0.0465(4) Uani 1 1 d . . .
H14A H 0.2029 -0.0718 0.2892 0.056 Uiso 1 1 calc R . .
O1W O 0.42902(12) 0.13477(8) -0.04289(11) 0.0422(3) Uani 1 1 d . . .
H1WA H 0.4571 0.1844 0.0063 0.051 Uiso 1 1 d R . .
H1WB H 0.3600 0.1510 -0.0920 0.051 Uiso 1 1 d R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Co1 O1W 180.0 . 3_655
O1W Co1 N1 89.48(6) . .
O1W Co1 N1 90.52(6) 3_655 .
O1W Co1 N1 90.52(6) . 3_655
O1W Co1 N1 89.48(6) 3_655 3_655
N1 Co1 N1 180.0 . 3_655
O1W Co1 N2 91.69(6) . 3_655
O1W Co1 N2 88.31(6) 3_655 3_655
N1 Co1 N2 88.63(6) . 3_655
N1 Co1 N2 91.37(6) 3_655 3_655
O1W Co1 N2 88.31(6) . .
O1W Co1 N2 91.69(6) 3_655 .
N1 Co1 N2 91.37(6) . .
N1 Co1 N2 88.63(6) 3_655 .
N2 Co1 N2 180.0 3_655 .
O1' Cl1 O3' 127.3(5) . .
O1' Cl1 O3 40.7(4) . .
O3' Cl1 O3 155.1(3) . .
O1' Cl1 O1 132.9(3) . .
O3' Cl1 O1 57.1(2) . .
O3 Cl1 O1 111.9(3) . .
O1' Cl1 O4 111.1(3) . .
O3' Cl1 O4 97.8(2) . .
O3 Cl1 O4 107.0(2) . .
O1 Cl1 O4 114.45(13) . .
O1' Cl1 O2 65.2(4) . .
O3' Cl1 O2 62.8(2) . .
O3 Cl1 O2 103.9(2) . .
O1 Cl1 O2 104.91(18) . .
O4 Cl1 O2 114.25(14) . .
O1' Cl1 O2' 108.4(4) . .
O3' Cl1 O2' 104.5(3) . .
O3 Cl1 O2' 70.9(3) . .
O1 Cl1 O2' 47.7(2) . .
O4 Cl1 O2' 105.69(17) . .
O2 Cl1 O2' 139.15(19) . .
C1 N1 Co1 172.36(14) . .
N1 C1 C2 178.50(19) . .
C7 C2 C3 120.62(17) . .
C7 C2 C1 119.47(17) . .
C3 C2 C1 119.88(16) . .
C4 C3 C2 119.36(19) . .
C5 C4 C3 119.8(2) . .
C4 C5 C6 121.13(19) . .
C5 C6 C7 120.1(2) . .
C2 C7 C6 119.0(2) . .
C8 N2 Co1 172.11(15) . .
N2 C8 C9 177.9(2) . .
C14 C9 C10 121.27(17) . .
C14 C9 C8 118.47(17) . .
C10 C9 C8 120.25(17) . .
C11 C10 C9 118.60(19) . .
C12 C11 C10 120.42(19) . .
C11 C12 C13 120.64(19) . .
C12 C13 C14 120.0(2) . .
C13 C14 C9 119.04(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.0463(12) .
Co1 O1W 2.0464(12) 3_655
Co1 N1 2.1022(15) .
Co1 N1 2.1023(15) 3_655
Co1 N2 2.1208(16) 3_655
Co1 N2 2.1209(16) .
Cl1 O1' 1.302(4) .
Cl1 O3' 1.319(3) .
Cl1 O3 1.370(3) .
Cl1 O1 1.397(2) .
Cl1 O4 1.4342(16) .
Cl1 O2 1.545(3) .
Cl1 O2' 1.554(4) .
N1 C1 1.133(2) .
C1 C2 1.438(2) .
C2 C7 1.384(3) .
C2 C3 1.388(2) .
C3 C4 1.381(3) .
C4 C5 1.367(3) .
C5 C6 1.368(4) .
C6 C7 1.385(3) .
N2 C8 1.137(2) .
C8 C9 1.437(2) .
C9 C14 1.387(3) .
C9 C10 1.394(3) .
C10 C11 1.383(3) .
C11 C12 1.379(3) .
C12 C13 1.380(3) .
C13 C14 1.385(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348045
