Large interaction energy for the homodimer and the heterodimer extracted from the supramolecular chain of a bent trinuclear zinc(ii) complex with a reduced Schiff base ligand
Karmakar, Mainak; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik; New Journal of Chemistry 46 (2022) 1845–1856; doi:10.1039/D1NJ03984A

data_7061131
_publ_section_title
;
 Large interaction energy for the homodimer and the heterodimer extracted
 from the supramolecular chain of a bent trinuclear zinc(ii) complex with
 a reduced Schiff base ligand
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1845
_journal_page_last               1856
_journal_paper_doi               10.1039/D1NJ03984A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C90 H126 I4 N10 O18 Zn6'
_chemical_formula_weight         2535.9395
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.055(3)
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_cell_angle_gamma                101.935(3)
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_cell_measurement_theta_min      1.733
_cell_volume                     5274.4(8)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            173782
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.155
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_exptl_crystal_colour            white
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.8
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+8.8154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17668
_reflns_number_total             21845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03984a2.cif
_cod_data_source_block           1
_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 7061131.cif.
;
_cod_original_cell_volume        5274.5(9)
_cod_database_code               7061131
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              79739
_shelx_fab_checksum              6076