Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide
Groneck, Erin N.; Peek, Nathan; Lynch, Will E.; Padgett, Clifford W.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025000180

data_2023354
_publ_section_title
;
 Crystal structures of zinc(II) coordination complexes with isoquinoline
 N-oxide
;
_journal_coeditor_code           HB8119
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000180
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Zn (C9 H7 N1 O1)6] (Cl O4)2'
_chemical_formula_moiety         'C54 H42 N6 O6 Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C54 H42 Cl2 N6 O14 Zn'
_chemical_formula_weight         1135.20
_chemical_name_systematic
;
Hexakis(isoquinoline <i>N</i>-oxide-\k<i>O</i>)zinc(II)
bis(perchlorate)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_length_b                   12.8217(4)
_cell_length_c                   26.5684(9)
_cell_measurement_reflns_used    13112
_cell_measurement_temperature    170
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;
CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)
;
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CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)
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CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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SHELXL 2018/3 (Sheldrick, 2015b)
;
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;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0086
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11238
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_diffrn_reflns_theta_min         1.988
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;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.495
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_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
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_refine_ls_R_factor_all          0.0301
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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^)+(0.0393P)^2^+4.8988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1450
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8119.cif
_cod_data_source_block           IV
_cod_original_cell_volume        3782.6(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2023354
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.906
_shelx_hkl_checksum              35488
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