#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:05:43 +0200 (lun 05 de jul de 2021) $
#$Revision: 267103 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/28/7242864.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_7242864
loop_
_publ_author_name
'Yu, Yanan'
'Wang, Zhao'
'Li, Ziping'
'Hang, Xinxin'
'Bi, Yanfeng'
_publ_section_title
;
 Assembly of {Co14} nanoclusters from adenine-modified
 Co4-thiacalix[4]arene units
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4382
_journal_page_last               4388
_journal_paper_doi               10.1039/D1CE00440A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C108 H66 Cl4 Co14 N30 O25 S12'
_chemical_formula_weight         3535.44
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   25.8926(9)
_cell_length_b                   25.8926(9)
_cell_length_c                   18.9542(7)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9597
_cell_measurement_theta_min      2.3331
_cell_volume                     11004.9(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83841
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       Block
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0523
_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)+(0.0716P)²+28.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5697
_reflns_number_total             6688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00440a2.cif
_cod_data_source_block           Co14_T4A_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/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 7242862--7242865.cif.
;
_cod_original_cell_volume        11004.9(9)
_cod_database_code               7242864
_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.
;
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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.44615(5) 0.07275(5) 0.33540(5) 0.0412(3) Uani 1 1 d . . . . .
Co2 Co 0.58977(5) 0.12270(5) 0.33411(5) 0.0339(3) Uani 1 1 d . . . . .
Co3 Co 0.6667 0.3333 0.52433(9) 0.0351(4) Uani 1 3 d S T P . .
S1 S 0.38175(12) -0.02617(11) 0.39463(11) 0.0584(7) Uani 1 1 d . U . . .
S2 S 0.62280(12) 0.05623(12) 0.39427(10) 0.0504(6) Uani 1 1 d . . . . .
Cl1 Cl 0.52535(13) 0.14914(14) 0.2500 0.0410(7) Uani 1 2 d S T P . .
Cl2 Cl 0.6667 0.3333 0.641(2) 0.0493(17) Uani 0.5 3 d S TU P A 1
O6 O 0.6667 0.3333 0.640(7) 0.049(3) Uani 0.5 3 d S TU P A 2
O1 O 0.4257(4) 0.0186(4) 0.2500 0.054(3) Uani 1 2 d S T P . .
O2 O 0.5102(3) 0.0587(2) 0.3690(3) 0.0423(14) Uani 1 1 d . . . . .
O3 O 0.5920(4) 0.0742(4) 0.2500 0.048(2) Uani 1 2 d S T P . .
O4 O 0.3790(3) 0.0878(4) 0.3089(3) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.6726(3) 0.1884(3) 0.3093(3) 0.0500(15) Uani 1 1 d . . . . .
N1 N 0.5813(3) 0.1793(3) 0.4046(3) 0.0332(14) Uani 1 1 d . . . . .
N2 N 0.6098(3) 0.2536(3) 0.4841(3) 0.0361(15) Uani 1 1 d . . . . .
N3 N 0.4453(3) 0.1845(3) 0.5056(4) 0.0470(17) Uani 1 1 d . . . . .
N4 N 0.4730(3) 0.1363(3) 0.4156(3) 0.0379(16) Uani 1 1 d . . . . .
N5 N 0.5125(4) 0.2627(4) 0.5727(4) 0.060(2) Uani 1 1 d . . . . .
H5A H 0.4823 0.2613 0.5955 0.072 Uiso 1 1 calc R U . . .
H5B H 0.5493 0.2894 0.5842 0.072 Uiso 1 1 calc R U . . .
C1 C 0.3794(6) -0.0322(5) 0.2500 0.054(4) Uani 1 2 d S T P . .
C2 C 0.3493(5) -0.0643(5) 0.3135(5) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.2977(6) -0.1195(5) 0.3141(6) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.2790 -0.1371 0.3577 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2728(9) -0.1493(8) 0.2500 0.111(9) Uani 1 2 d S T P . .
H4 H 0.2400 -0.1889 0.2500 0.133 Uiso 1 2 calc R U P . .
C5 C 0.5002(5) 0.0069(4) 0.3937(4) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.4406(5) -0.0394(4) 0.4057(4) 0.063(3) Uani 1 1 d . U . . .
C7 C 0.4319(8) -0.0956(5) 0.4281(5) 0.082(4) Uani 1 1 d . . . . .
H7 H 0.3925 -0.1275 0.4357 0.099 Uiso 1 1 calc R U . . .
C8 C 0.4787(8) -0.1044(5) 0.4389(5) 0.079(4) Uani 1 1 d . U . . .
H8 H 0.4711 -0.1425 0.4545 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5366(7) -0.0604(5) 0.4282(5) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.5688 -0.0675 0.4356 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5466(6) -0.0036(5) 0.4054(4) 0.067(3) Uani 1 1 d . U . . .
C11 C 0.6242(6) 0.0520(6) 0.2500 0.045(3) Uani 1 2 d S T P . .
C12 C 0.6441(5) 0.0365(5) 0.3141(4) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.6752(5) 0.0070(4) 0.3132(5) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.6864 -0.0035 0.3563 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6906(9) -0.0077(9) 0.2500 0.075(5) Uani 1 2 d S T P . .
H14 H 0.7123 -0.0283 0.2500 0.090 Uiso 1 2 calc R U P . .
C15 C 0.6261(4) 0.2272(4) 0.4370(4) 0.0405(19) Uani 1 1 d . . . . .
H15 H 0.6668 0.2410 0.4264 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5479(3) 0.2213(3) 0.4818(3) 0.0281(15) Uani 1 1 d . . . . .
C17 C 0.5027(4) 0.2244(3) 0.5208(4) 0.0390(19) Uani 1 1 d . . . . .
C18 C 0.4352(4) 0.1453(4) 0.4549(5) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.3942 0.1192 0.4446 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5315(4) 0.1764(4) 0.4325(4) 0.0377(18) Uani 1 1 d . . . . .
C20 C 0.3610(10) 0.0921(14) 0.2500 0.129(11) Uani 1 2 d S T P . .
H20 H 0.3287 0.0997 0.2500 0.155 Uiso 1 2 calc R U P . .
C21 C 0.6990(7) 0.2057(8) 0.2500 0.062(4) Uani 1 2 d S T P . .
H21 H 0.7407 0.2330 0.2500 0.074 Uiso 1 2 calc 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'
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'
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 O4 175.5(3) . . ?
O2 Co1 O1 94.7(3) . . ?
O4 Co1 O1 89.0(4) . . ?
O2 Co1 N4 86.0(2) . . ?
O4 Co1 N4 90.5(3) . . ?
O1 Co1 N4 173.6(3) . . ?
O2 Co1 S1 81.88(18) . . ?
O4 Co1 S1 96.4(2) . . ?
O1 Co1 S1 80.9(2) . . ?
N4 Co1 S1 105.50(19) . . ?
O2 Co1 Cl1 85.68(18) . . ?
O4 Co1 Cl1 97.3(2) . . ?
O1 Co1 Cl1 82.1(2) . . ?
N4 Co1 Cl1 91.66(19) . . ?
S1 Co1 Cl1 157.95(11) . . ?
O2 Co2 O5 174.2(2) . . ?
O2 Co2 O3 94.7(3) . . ?
O5 Co2 O3 89.5(3) . . ?
O2 Co2 N1 86.8(2) . . ?
O5 Co2 N1 89.8(3) . . ?
O3 Co2 N1 168.5(3) . . ?
O2 Co2 S2 81.17(18) . . ?
O5 Co2 S2 95.8(2) . . ?
O3 Co2 S2 79.2(2) . . ?
N1 Co2 S2 112.35(18) . . ?
O2 Co2 Cl1 83.81(18) . . ?
O5 Co2 Cl1 100.59(19) . . ?
O3 Co2 Cl1 84.5(2) . . ?
N1 Co2 Cl1 84.32(18) . . ?
S2 Co2 Cl1 156.72(10) . . ?
N2 Co3 N2 106.3(2) . 2_655 ?
N2 Co3 N2 106.3(2) . 3_665 ?
N2 Co3 N2 106.3(2) 2_655 3_665 ?
N2 Co3 O6 112.51(18) . . ?
N2 Co3 O6 112.50(18) 2_655 . ?
N2 Co3 O6 112.50(18) 3_665 . ?
N2 Co3 Cl2 112.51(18) . . ?
N2 Co3 Cl2 112.50(18) 2_655 . ?
N2 Co3 Cl2 112.50(18) 3_665 . ?
C6 S1 C2 102.2(5) . . ?
C6 S1 Co1 93.1(3) . . ?
C2 S1 Co1 93.9(3) . . ?
C12 S2 C10 102.4(5) . . ?
C12 S2 Co2 94.0(3) . . ?
C10 S2 Co2 92.3(4) . . ?
Co1 Cl1 Co1 77.54(9) 4 . ?
Co1 Cl1 Co2 122.92(13) 4 . ?
Co1 Cl1 Co2 77.60(7) . . ?
Co1 Cl1 Co2 77.60(7) 4 4 ?
Co1 Cl1 Co2 122.92(13) . 4 ?
Co2 Cl1 Co2 74.51(9) . 4 ?
C1 O1 Co1 120.3(4) . . ?
C1 O1 Co1 120.3(4) . 4 ?
Co1 O1 Co1 105.6(4) . 4 ?
C5 O2 Co1 123.1(6) . . ?
C5 O2 Co2 123.8(6) . . ?
Co1 O2 Co2 110.6(3) . . ?
C11 O3 Co2 121.4(4) . 4 ?
C11 O3 Co2 121.4(4) . . ?
Co2 O3 Co2 102.3(4) 4 . ?
C20 O4 Co1 129.8(11) . . ?
C21 O5 Co2 131.2(8) . . ?
C15 N1 C19 103.3(6) . . ?
C15 N1 Co2 126.6(5) . . ?
C19 N1 Co2 130.0(5) . . ?
C15 N2 C16 103.8(6) . . ?
C15 N2 Co3 122.4(5) . . ?
C16 N2 Co3 131.9(5) . . ?
C18 N3 C17 117.6(7) . . ?
C18 N4 C19 111.3(7) . . ?
C18 N4 Co1 123.9(6) . . ?
C19 N4 Co1 124.7(5) . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
O1 C1 C2 123.8(5) . 4 ?
O1 C1 C2 123.8(5) . . ?
C2 C1 C2 112.4(10) 4 . ?
C3 C2 C1 124.3(9) . . ?
C3 C2 S1 120.3(7) . . ?
C1 C2 S1 115.3(7) . . ?
C2 C3 C4 119.9(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C3 118.9(14) 4 . ?
C3 C4 H4 120.6 4 . ?
C3 C4 H4 120.6 . . ?
O2 C5 C10 120.7(10) . . ?
O2 C5 C6 119.5(10) . . ?
C10 C5 C6 119.7(9) . . ?
C7 C6 C5 117.4(12) . . ?
C7 C6 S1 122.2(10) . . ?
C5 C6 S1 120.4(8) . . ?
C8 C7 C6 121.3(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.3(12) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 117.5(13) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C5 C10 C9 121.6(12) . . ?
C5 C10 S2 119.9(8) . . ?
C9 C10 S2 118.5(10) . . ?
O3 C11 C12 123.2(5) . 4 ?
O3 C11 C12 123.2(5) . . ?
C12 C11 C12 113.6(11) 4 . ?
C13 C12 C11 122.4(8) . . ?
C13 C12 S2 121.9(6) . . ?
C11 C12 S2 115.6(7) . . ?
C12 C13 C14 120.1(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C13 121.3(13) 4 . ?
C13 C14 H14 119.4 4 . ?
C13 C14 H14 119.4 . . ?
N2 C15 N1 115.8(7) . . ?
N2 C15 H15 122.1 . . ?
N1 C15 H15 122.1 . . ?
C19 C16 N2 107.6(6) . . ?
C19 C16 C17 119.0(7) . . ?
N2 C16 C17 133.3(7) . . ?
N5 C17 N3 117.2(8) . . ?
N5 C17 C16 124.9(8) . . ?
N3 C17 C16 117.9(7) . . ?
N3 C18 N4 130.8(8) . . ?
N3 C18 H18 114.6 . . ?
N4 C18 H18 114.6 . . ?
N1 C19 N4 127.3(7) . . ?
N1 C19 C16 109.5(7) . . ?
N4 C19 C16 123.3(7) . . ?
O4 C20 O4 129(2) 4 . ?
O4 C20 H20 115.5 4 . ?
O4 C20 H20 115.5 . . ?
O5 C21 O5 123.7(14) . 4 ?
O5 C21 H21 118.1 . . ?
O5 C21 H21 118.1 4 . ?
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 1.974(6) . ?
Co1 O4 2.025(7) . ?
Co1 O1 2.031(6) . ?
Co1 N4 2.087(7) . ?
Co1 S1 2.516(3) . ?
Co1 Cl1 2.585(2) . ?
Co2 O2 2.003(6) . ?
Co2 O5 2.017(6) . ?
Co2 O3 2.048(6) . ?
Co2 N1 2.075(6) . ?
Co2 S2 2.543(2) . ?
Co2 Cl1 2.633(3) . ?
Co3 N2 1.992(6) . ?
Co3 N2 1.992(6) 2_655 ?
Co3 N2 1.992(6) 3_665 ?
Co3 O6 2.20(13) . ?
Co3 Cl2 2.22(5) . ?
S1 C6 1.735(13) . ?
S1 C2 1.793(9) . ?
S2 C12 1.777(9) . ?
S2 C10 1.811(13) . ?
Cl1 Co1 2.585(2) 4 ?
Cl1 Co2 2.633(3) 4 ?
O1 C1 1.261(14) . ?
O1 Co1 2.031(6) 4 ?
O2 C5 1.320(10) . ?
O3 C11 1.227(15) . ?
O3 Co2 2.048(6) 4 ?
O4 C20 1.237(12) . ?
O5 C21 1.274(10) . ?
N1 C15 1.350(10) . ?
N1 C19 1.359(10) . ?
N2 C15 1.315(10) . ?
N2 C16 1.390(10) . ?
N3 C18 1.326(12) . ?
N3 C17 1.350(12) . ?
N4 C18 1.340(11) . ?
N4 C19 1.380(11) . ?
N5 C17 1.327(11) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
C1 C2 1.448(11) 4 ?
C1 C2 1.448(11) . ?
C2 C3 1.385(14) . ?
C3 C4 1.412(14) . ?
C3 H3 0.9500 . ?
C4 C3 1.412(14) 4 ?
C4 H4 0.9500 . ?
C5 C10 1.375(16) . ?
C5 C6 1.421(14) . ?
C6 C7 1.420(17) . ?
C7 C8 1.357(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(15) . ?
C9 H9 0.9500 . ?
C11 C12 1.452(10) 4 ?
C11 C12 1.452(10) . ?
C12 C13 1.360(14) . ?
C13 C14 1.374(11) . ?
C13 H13 0.9500 . ?
C14 C13 1.374(11) 4 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.384(11) . ?
C16 C17 1.419(11) . ?
C18 H18 0.9500 . ?
C20 O4 1.237(12) 4 ?
C20 H20 0.9500 . ?
C21 O5 1.274(10) 4 ?
C21 H21 0.9500 . ?
