Water-reservoir properties dependent on packing modes of [Ni(ii)3L6] cages
Gwak, Geonwoo; An, Seonghyeon; Kim, Dongwon; Di Serio, Martino; Jung, Ok-Sang; New Journal of Chemistry 46 (2022) 23239–23244; doi:10.1039/D2NJ04751A

data_7062110
_publ_section_title
;
 Water-reservoir properties dependent on packing modes of [Ni(ii)3L6]
 cages
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23239
_journal_page_last               23244
_journal_paper_doi               10.1039/D2NJ04751A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C78 H108 N12 Ni3 O6 Si6, Br6, 13(H2O)'
_chemical_formula_sum            'C78 H134 Br6 N12 Ni3 O19 Si6'
_chemical_formula_weight         2368.09
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     21027.1(9)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         28.024
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_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.7456
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0436
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+28.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10707
_reflns_number_total             12731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04751a2.cif
_cod_data_source_block           NiBr2_L3
_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 7062110--7062113.cif.
;
_cod_original_cell_volume        21027.1(10)
_cod_database_code               7062110
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.649
_shelx_res_checksum              6494
_shelx_fab_checksum              42043