A pentanuclear {Co<sub>5</sub>} cluster motif forming a capped breathing kagomé lattice.
Du, Shaowu; Cui, Meiyan; He, Zhangzhen; Chemical communications (Cambridge, England) 57 (2021) 6616–6619; doi:10.1039/d1cc01987b

data_7128413
_publ_section_title
;
 A pentanuclear {Co<sub>5</sub>} cluster motif forming a capped breathing
 kagom\'e 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
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_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.469(4)
_cell_length_b                   15.469(4)
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_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
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19818
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_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
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_refine_ls_number_reflns         1770
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_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0511
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_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/[\s^2^(Fo^2^)+(0.0469P)^2^+8.5119P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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'