#------------------------------------------------------------------------------
#$Date: 2020-02-05 04:43:17 +0200 (Wed, 05 Feb 2020) $
#$Revision: 247878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557243.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_1557243
loop_
_publ_author_name
'Chhetri, Pradhumna Mahat'
'Wu, Ming-Hao'
'Hsieh, Chou-Ting'
'Yang, Xiang-Kai'
'Wu, Chen-Ming'
'Yang, En-Che'
'Wang, Chih-Chieh'
'Chen, Jhy-Der'
_publ_section_title
;
 A Pair of CoII Supramolecular Isomers Based on Flexible
 Bis-Pyridyl-Bis-Amide and Angular Dicarboxylate Ligands.
;
_journal_issue                   1
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              201
_journal_paper_doi               10.3390/molecules25010201
_journal_volume                  25
_journal_year                    2020
_chemical_formula_sum            'C23.5 H22 Co N2 O8 S'
_chemical_formula_weight         551.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.611(5)
_cell_angle_beta                 109.696(5)
_cell_angle_gamma                103.697(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2206(8)
_cell_length_b                   11.0642(10)
_cell_length_c                   13.3450(12)
_cell_measurement_reflns_used    6428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.64
_cell_volume                     1216.7(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14581
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.659
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       Plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0691P)²+0.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3190
_reflns_number_total             4661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1216.73(19)
_cod_original_formula_sum        'C23.50 H22 Co N2 O8 S'
_cod_database_code               1557243
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co Co 0.85206(6) 0.90105(5) 0.95558(5) 0.0305(2) Uani 1 1 d . . .
S S 0.66627(13) 1.34458(11) 1.45426(9) 0.0369(3) Uani 1 1 d . . .
O1 O 0.3773(5) 0.1721(4) 0.7136(4) 0.0965(17) Uani 1 1 d . . .
O2 O 0.7786(4) 1.0091(3) 1.0502(3) 0.0497(9) Uani 1 1 d . . .
O3 O 1.0132(4) 1.1613(3) 1.1215(3) 0.0485(9) Uani 1 1 d . . .
O4 O 0.4936(4) 1.3093(3) 1.4142(3) 0.0526(9) Uani 1 1 d . . .
O5 O 0.7566(4) 1.4779(3) 1.4903(3) 0.0500(9) Uani 1 1 d . . .
O6 O 0.7857(4) 0.9962(3) 1.8361(3) 0.0474(8) Uani 1 1 d . . .
O7 O 1.0204(4) 1.1497(3) 1.9064(3) 0.0511(9) Uani 1 1 d . . .
N1 N 0.6680(4) 0.7339(3) 0.9078(3) 0.0325(8) Uani 1 1 d . . .
N2 N 0.3890(5) 0.3428(3) 0.6377(4) 0.0558(12) Uani 1 1 d . . .
H2A H 0.3377 0.3756 0.5867 0.067 Uiso 1 1 calc R U .
C1 C 0.5556(5) 0.7168(4) 0.9501(4) 0.0450(12) Uani 1 1 d . . .
H1A H 0.5614 0.7819 1.0034 0.054 Uiso 1 1 calc R U .
C2 C 0.4309(6) 0.6063(5) 0.9180(5) 0.0578(14) Uani 1 1 d . . .
H2B H 0.3523 0.5974 0.9479 0.069 Uiso 1 1 calc R U .
C3 C 0.4237(6) 0.5086(5) 0.8405(5) 0.0578(15) Uani 1 1 d . . .
H3A H 0.3401 0.4330 0.8179 0.069 Uiso 1 1 calc R U .
C4 C 0.5392(5) 0.5230(4) 0.7971(4) 0.0393(11) Uani 1 1 d . . .
C5 C 0.6577(5) 0.6386(4) 0.8319(4) 0.0351(10) Uani 1 1 d . . .
H5B H 0.7348 0.6510 0.8007 0.042 Uiso 1 1 calc R U .
C6 C 0.5457(6) 0.4197(4) 0.7157(5) 0.0579(15) Uani 1 1 d . . .
H6A H 0.6092 0.4587 0.6766 0.069 Uiso 1 1 calc R U .
H6B H 0.6004 0.3645 0.7549 0.069 Uiso 1 1 calc R U .
C7 C 0.3204(6) 0.2241(5) 0.6408(5) 0.0539(14) Uani 1 1 d . . .
C8 C 0.1659(6) 0.1565(5) 0.5429(5) 0.0676(17) Uani 1 1 d . . .
H8A H 0.0951 0.2102 0.5331 0.081 Uiso 1 1 calc R U .
H8B H 0.1923 0.1467 0.4785 0.081 Uiso 1 1 calc R U .
C9 C 0.0786(6) 0.0316(5) 0.5505(5) 0.0652(17) Uani 1 1 d . . .
H9A H 0.0526 0.0405 0.6150 0.078 Uiso 1 1 calc R U .
H9B H 0.1478 -0.0234 0.5584 0.078 Uiso 1 1 calc R U .
C10 C 0.8746(5) 1.1082(4) 1.1174(4) 0.0366(10) Uani 1 1 d . . .
C11 C 0.8207(5) 1.1669(4) 1.1997(3) 0.0307(10) Uani 1 1 d . . .
C12 C 0.9272(5) 1.2720(4) 1.2811(4) 0.0398(11) Uani 1 1 d . . .
H12A H 1.0311 1.3055 1.2834 0.048 Uiso 1 1 calc R U .
C13 C 0.8796(5) 1.3264(4) 1.3579(4) 0.0385(11) Uani 1 1 d . . .
H13A H 0.9508 1.3966 1.4120 0.046 Uiso 1 1 calc R U .
C14 C 0.7252(5) 1.2760(4) 1.3539(3) 0.0318(10) Uani 1 1 d . . .
C15 C 0.6175(5) 1.1712(4) 1.2744(3) 0.0374(11) Uani 1 1 d . . .
H15A H 0.5138 1.1377 1.2724 0.045 Uiso 1 1 calc R U .
C16 C 0.6674(5) 1.1175(4) 1.1979(4) 0.0384(11) Uani 1 1 d . . .
H16A H 0.5964 1.0468 1.1443 0.046 Uiso 1 1 calc R U .
C17 C 0.7338(5) 1.2699(4) 1.5636(3) 0.0333(10) Uani 1 1 d . . .
C18 C 0.8844(5) 1.3237(5) 1.6453(4) 0.0521(13) Uani 1 1 d . . .
H18A H 0.9529 1.3985 1.6420 0.063 Uiso 1 1 calc R U .
C19 C 0.9319(5) 1.2660(5) 1.7310(4) 0.0508(13) Uani 1 1 d . . .
H19A H 1.0337 1.3020 1.7855 0.061 Uiso 1 1 calc R U .
C20 C 0.8323(5) 1.1559(4) 1.7384(3) 0.0348(10) Uani 1 1 d . . .
C21 C 0.6806(6) 1.1066(5) 1.6567(4) 0.0606(15) Uani 1 1 d . . .
H21A H 0.6100 1.0336 1.6607 0.073 Uiso 1 1 calc R U .
C22 C 0.6324(6) 1.1624(5) 1.5707(4) 0.0570(15) Uani 1 1 d . . .
H22A H 0.5301 1.1272 1.5167 0.068 Uiso 1 1 calc R U .
C23 C 0.8825(5) 1.0953(4) 1.8337(3) 0.0367(11) Uani 1 1 d . . .
O8 O 1.0000 0.5000 1.0000 0.285(7) Uiso 1 2 d DS . P
C24 C 0.949(4) 0.435(3) 1.0677(19) 0.34(2) Uiso 0.5 1 d D . P
H24A H 0.8408 0.3882 1.0207 0.412 Uiso 0.5 1 d R U P
H24B H 0.9321 0.4814 1.1259 0.412 Uiso 0.5 1 d R U P
H24C H 0.9950 0.3675 1.0864 0.412 Uiso 0.5 1 d R U P
O9 O 0.6372(7) 0.2055(6) 0.9065(5) 0.0482(18) Uani 0.5 1 d . . P
H9C H 0.5662 0.1739 0.8428 0.058 Uiso 0.5 1 d R U P
H9D H 0.7073 0.1654 0.9199 0.058 Uiso 0.5 1 d R U P
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'
S S 0.1246 0.1234 '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
O6 Co O2 90.53(14) 1_554 .
O6 Co O7 162.84(13) 1_554 2_778
O2 Co O7 87.44(14) . 2_778
O6 Co O3 87.25(14) 1_554 2_777
O2 Co O3 162.63(13) . 2_777
O7 Co O3 89.63(14) 2_778 2_777
O6 Co N1 104.61(14) 1_554 .
O2 Co N1 100.38(13) . .
O7 Co N1 92.51(13) 2_778 .
O3 Co N1 96.85(13) 2_777 .
O6 Co Co 86.48(10) 1_554 2_777
O2 Co Co 85.27(9) . 2_777
O7 Co Co 76.38(10) 2_778 2_777
O3 Co Co 77.41(9) 2_777 2_777
N1 Co Co 167.39(10) . 2_777
O4 S O5 119.1(2) . .
O4 S C17 108.3(2) . .
O5 S C17 107.5(2) . .
O4 S C14 108.81(19) . .
O5 S C14 108.1(2) . .
C17 S C14 104.08(19) . .
C10 O2 Co 121.2(3) . .
C10 O3 Co 130.3(3) . 2_777
C23 O6 Co 120.4(3) . 1_556
C23 O7 Co 131.4(3) . 2_778
C1 N1 C5 117.8(4) . .
C1 N1 Co 121.6(3) . .
C5 N1 Co 120.6(3) . .
C7 N2 C6 123.3(4) . .
C7 N2 H2A 118.3 . .
C6 N2 H2A 118.3 . .
N1 C1 C2 122.2(4) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C1 C2 C3 119.0(5) . .
C1 C2 H2B 120.5 . .
C3 C2 H2B 120.5 . .
C4 C3 C2 119.9(4) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 117.2(4) . .
C3 C4 C6 123.7(4) . .
C5 C4 C6 119.1(4) . .
N1 C5 C4 123.9(4) . .
N1 C5 H5B 118.1 . .
C4 C5 H5B 118.1 . .
N2 C6 C4 113.9(4) . .
N2 C6 H6A 108.8 . .
C4 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C4 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O1 C7 N2 123.5(5) . .
O1 C7 C8 122.5(5) . .
N2 C7 C8 114.0(5) . .
C9 C8 C7 114.9(5) . .
C9 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
C9 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C8 C9 C9 112.6(7) . 2_556
C8 C9 H9A 109.1 . .
C9 C9 H9A 109.1 2_556 .
C8 C9 H9B 109.1 . .
C9 C9 H9B 109.1 2_556 .
H9A C9 H9B 107.8 . .
O3 C10 O2 125.0(4) . .
O3 C10 C11 117.5(4) . .
O2 C10 C11 117.5(4) . .
C16 C11 C12 119.1(4) . .
C16 C11 C10 121.1(4) . .
C12 C11 C10 119.8(4) . .
C13 C12 C11 120.4(4) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C14 119.4(4) . .
C12 C13 H13A 120.3 . .
C14 C13 H13A 120.3 . .
C13 C14 C15 121.3(4) . .
C13 C14 S 119.1(3) . .
C15 C14 S 119.6(3) . .
C16 C15 C14 118.6(4) . .
C16 C15 H15A 120.7 . .
C14 C15 H15A 120.7 . .
C11 C16 C15 121.2(4) . .
C11 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C22 C17 C18 119.9(4) . .
C22 C17 S 119.4(3) . .
C18 C17 S 120.6(4) . .
C19 C18 C17 119.4(5) . .
C19 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C18 C19 C20 121.5(4) . .
C18 C19 H19A 119.2 . .
C20 C19 H19A 119.2 . .
C19 C20 C21 117.4(4) . .
C19 C20 C23 121.4(4) . .
C21 C20 C23 121.1(4) . .
C22 C21 C20 121.6(5) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C21 C22 C17 120.1(4) . .
C21 C22 H22A 120.0 . .
C17 C22 H22A 120.0 . .
O6 C23 O7 125.1(4) . .
O6 C23 C20 118.2(4) . .
O7 C23 C20 116.7(4) . .
C24 O8 C24 179.999(15) . 2_767
O8 C24 H24A 101.3 . .
O8 C24 H24B 118.6 . .
H24A C24 H24B 101.3 . .
O8 C24 H24C 115.9 . .
H24A C24 H24C 101.3 . .
H24B C24 H24C 114.3 . .
H9C O9 H9D 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O6 2.014(3) 1_554
Co O2 2.024(3) .
Co O7 2.045(3) 2_778
Co O3 2.045(3) 2_777
Co N1 2.054(3) .
Co Co 2.8348(11) 2_777
S O4 1.434(3) .
S O5 1.444(3) .
S C17 1.763(4) .
S C14 1.765(4) .
O1 C7 1.216(6) .
O2 C10 1.253(5) .
O3 C10 1.253(5) .
O3 Co 2.045(3) 2_777
O6 C23 1.250(5) .
O6 Co 2.014(3) 1_556
O7 C23 1.262(5) .
O7 Co 2.045(3) 2_778
N1 C1 1.325(6) .
N1 C5 1.337(5) .
N2 C7 1.328(6) .
N2 C6 1.448(6) .
N2 H2A 0.8600 .
C1 C2 1.371(6) .
C1 H1A 0.9300 .
C2 C3 1.381(7) .
C2 H2B 0.9300 .
C3 C4 1.360(7) .
C3 H3A 0.9300 .
C4 C5 1.380(6) .
C4 C6 1.511(6) .
C5 H5B 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.520(7) .
C8 C9 1.459(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.547(9) 2_556
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.494(6) .
C11 C16 1.380(6) .
C11 C12 1.395(5) .
C12 C13 1.376(6) .
C12 H12A 0.9300 .
C13 C14 1.381(6) .
C13 H13A 0.9300 .
C14 C15 1.385(5) .
C15 C16 1.384(6) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C22 1.363(6) .
C17 C18 1.382(6) .
C18 C19 1.368(6) .
C18 H18A 0.9300 .
C19 C20 1.378(6) .
C19 H19A 0.9300 .
C20 C21 1.385(6) .
C20 C23 1.492(6) .
C21 C22 1.357(7) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
O8 C24 1.3498(11) .
O8 C24 1.3498(11) 2_767
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O9 H9C 0.8501 .
O9 H9D 0.8501 .
