#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:38:14 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128413.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_7128413
loop_
_publ_author_name
'Du, Shaowu'
'Cui, Meiyan'
'He, Zhangzhen'
_publ_section_title
;
 A pentanuclear {Co₅} cluster motif forming a capped breathing
 kagomé lattice.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6616
_journal_page_last               6619
_journal_paper_doi               10.1039/d1cc01987b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C12 H8 Co1.67 N2 O6 S1), 0.67(H3 O), 2.67(H2 O)'
_chemical_formula_sum            'C12 H15.33 Co1.67 N2 O9.33 S'
_chemical_formula_weight         467.15
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.469(4)
_cell_length_b                   15.469(4)
_cell_length_c                   14.150(6)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.0412
_cell_volume                     2932.3(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19818
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         4.581
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+8.5119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1760
_reflns_number_total             1770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01987b2.cif
_cod_data_source_block           compound1
_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/rss-feeds/RSC/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 

 Adding full bibliography for 7128413.cif.
;
_cod_original_cell_volume        2932(2)
_cod_database_code               7128413
_shelx_shelxl_version_number     2017/1
_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_max   0.925
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5) O7(0.33333) O8(0.16667) O9(0.33333)
3.a Rotating group:
 O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.333333 -0.333333 0.35053(6) 0.0198(3) Uani 1 3 d S T P . .
Co2 Co 0.24465(5) -0.17715(5) 0.250000 0.0201(2) Uani 1 2 d S T P . .
S1 S 0.49631(11) 0.00932(11) 0.250000 0.0250(3) Uani 1 2 d S T P . .
N1 N 0.3276(3) -0.0625(3) 0.3558(3) 0.0293(8) Uani 1 1 d . . . . .
C1 C 0.4249(3) 0.0080(3) 0.3487(3) 0.0235(8) Uani 1 1 d . . . . .
C2 C 0.4747(3) 0.0790(3) 0.4189(3) 0.0266(9) Uani 1 1 d . . . . .
H2 H 0.541641 0.126924 0.411137 0.032 Uiso 1 1 calc R . . . .
C3 C 0.4247(3) 0.0782(3) 0.4997(3) 0.0272(9) Uani 1 1 d . . . . .
C4 C 0.3242(4) 0.0058(4) 0.5077(4) 0.0407(12) Uani 1 1 d . . . . .
H4 H 0.287877 0.002697 0.561219 0.049 Uiso 1 1 calc R . . . .
C5 C 0.2798(4) -0.0611(4) 0.4350(4) 0.0410(12) Uani 1 1 d . . . . .
H5 H 0.212522 -0.108407 0.440807 0.049 Uiso 1 1 calc R . . . .
C6 C 0.1560(3) -0.3196(3) 0.4234(3) 0.0258(9) Uani 1 1 d . . . . .
O1 O 0.3407(3) -0.2282(3) 0.250000 0.0209(8) Uani 1 2 d S T P . .
O2 O 0.1479(2) -0.2772(2) 0.3519(2) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.2226(2) -0.3417(3) 0.4401(2) 0.0368(8) Uani 1 1 d . . . . .
O4 O 0.1393(4) -0.1262(5) 0.250000 0.0601(16) Uani 1 2 d S T P . .
H4A H 0.160927 -0.069647 0.283573 0.090 Uiso 0.5 1 d GR . . . .
H4B H 0.082587 -0.168386 0.280517 0.090 Uiso 0.5 1 d GR . . . .
O5 O 0.333333 -0.333333 0.6279(9) 0.114(4) Uiso 1 3 d S T P . .
O6 O 0.4922(10) 0.2566(10) 0.250000 0.149(4) Uiso 1 2 d S T P A 1
O7 O 0.1011(12) -0.0931(12) 0.7006(12) 0.089(5) Uiso 0.3333 1 d . . . B 1
O8 O -0.063(2) -0.309(2) 0.250000 0.111(9) Uiso 0.3333 2 d S T P C 2
O9 O 0.045(3) -0.049(3) 0.633(3) 0.195(13) Uiso 0.3333 1 d . . . D 2
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'
Co Co 0.3494 0.9721 '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'
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
O1 Co1 Co1 47.88(7) 2_545 10_556 ?
O1 Co1 Co1 47.88(7) 3_655 10_556 ?
O1 Co1 Co1 47.88(7) . 10_556 ?
O1 Co1 O1 79.94(11) . 3_655 ?
O1 Co1 O1 79.93(11) . 2_545 ?
O1 Co1 O1 79.93(11) 2_545 3_655 ?
O3 Co1 Co1 127.48(9) 3_655 10_556 ?
O3 Co1 Co1 127.48(9) . 10_556 ?
O3 Co1 Co1 127.48(9) 2_545 10_556 ?
O3 Co1 O1 172.61(14) . 3_655 ?
O3 Co1 O1 172.61(14) 2_545 . ?
O3 Co1 O1 172.62(14) 3_655 2_545 ?
O3 Co1 O1 100.52(13) 3_655 3_655 ?
O3 Co1 O1 92.86(13) . 2_545 ?
O3 Co1 O1 92.86(13) 2_545 3_655 ?
O3 Co1 O1 100.52(13) 2_545 2_545 ?
O3 Co1 O1 100.53(13) . . ?
O3 Co1 O1 92.86(13) 3_655 . ?
O3 Co1 O3 86.83(14) . 2_545 ?
O3 Co1 O3 86.83(14) 3_655 2_545 ?
O3 Co1 O3 86.83(14) . 3_655 ?
N1 Co2 N1 86.69(19) 10_556 . ?
O1 Co2 N1 93.99(13) . 10_556 ?
O1 Co2 N1 93.99(13) . . ?
O1 Co2 O2 96.08(12) . . ?
O1 Co2 O2 96.08(12) . 10_556 ?
O1 Co2 O4 178.7(2) . . ?
O2 Co2 N1 169.92(14) . 10_556 ?
O2 Co2 N1 169.92(14) 10_556 . ?
O2 Co2 N1 92.35(13) 10_556 10_556 ?
O2 Co2 N1 92.35(13) . . ?
O2 Co2 O2 86.84(17) . 10_556 ?
O2 Co2 O4 82.96(15) 10_556 . ?
O2 Co2 O4 82.96(15) . . ?
O4 Co2 N1 86.97(16) . . ?
O4 Co2 N1 86.97(16) . 10_556 ?
C1 S1 C1 103.8(3) . 10_556 ?
C1 N1 Co2 124.8(3) . . ?
C5 N1 Co2 118.6(3) . . ?
C5 N1 C1 116.6(4) . . ?
N1 C1 S1 120.3(3) . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 S1 117.1(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C6 121.4(4) . 9_556 ?
C4 C3 C6 120.5(4) . 9_556 ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
O2 C6 C3 116.8(4) . 8_556 ?
O2 C6 O3 127.3(4) . . ?
O3 C6 C3 115.8(4) . 8_556 ?
Co1 O1 Co1 84.25(14) 10_556 . ?
Co2 O1 Co1 122.48(13) . 10_556 ?
Co2 O1 Co1 122.48(13) . . ?
C6 O2 Co2 136.4(3) . . ?
C6 O3 Co1 129.0(3) . . ?
Co2 O4 H4A 112(2) . 10_556 ?
Co2 O4 H4A 112.2 . . ?
Co2 O4 H4B 112.3 . . ?
Co2 O4 H4B 112(2) . 10_556 ?
H4A O4 H4A 63.7 . 10_556 ?
H4A O4 H4B 101.9 . . ?
H4A O4 H4B 135.4 . 10_556 ?
H4A O4 H4B 101.9 10_556 10_556 ?
H4B O4 H4A 135.4 . 10_556 ?
H4B O4 H4B 57.3 . 10_556 ?
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 Co1 2.845(2) 10_556 ?
Co1 O1 2.121(3) . ?
Co1 O1 2.121(3) 3_655 ?
Co1 O1 2.121(3) 2_545 ?
Co1 O3 2.082(3) 3_655 ?
Co1 O3 2.082(3) . ?
Co1 O3 2.082(3) 2_545 ?
Co2 N1 2.182(4) 10_556 ?
Co2 N1 2.182(4) . ?
Co2 O1 2.000(4) . ?
Co2 O2 2.097(3) 10_556 ?
Co2 O2 2.097(3) . ?
Co2 O4 2.136(5) . ?
S1 C1 1.775(4) 10_556 ?
S1 C1 1.775(4) . ?
N1 C1 1.349(5) . ?
N1 C5 1.348(6) . ?
C1 C2 1.393(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 C4 1.394(7) . ?
C3 C6 1.518(6) 9_556 ?
C4 H4 0.9300 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9300 . ?
C6 O2 1.247(5) . ?
C6 O3 1.259(5) . ?
O4 H4A 0.90(9) 10_556 ?
O4 H4A 0.8998 . ?
O4 H4B 0.90(8) 10_556 ?
O4 H4B 0.9000 . ?
O7 O7 1.40(3) 10_557 ?
