Differentiating intramolecular spodium bonds from coordination bonds in two polynuclear zinc(ii) Schiff base complexes
Basak, Tanmoy; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 23 (2021) 2703–2710; doi:10.1039/D1CE00214G

data_7242375
_publ_section_title
;
 Differentiating intramolecular spodium bonds from coordination bonds in
 two polynuclear zinc(ii) Schiff base complexes
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2703
_journal_page_last               2710
_journal_paper_doi               10.1039/D1CE00214G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C27 H28 N8 O4 Zn2'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         2.697
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
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_exptl_transmission_factor_max   0.718
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_refine_diff_density_max         1.076
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.341
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5274
_reflns_number_total             6581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00214g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242374--7242375.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7242375
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15806
_shelx_hkl_checksum              68957