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_2023355
_publ_section_title
;
 Crystal structures of zinc(II) coordination complexes with isoquinoline
 N-oxide
;
_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) (H2 O1)5] (N O3)2, 2C9 H7 N O'
_chemical_formula_moiety         'C9 H17 N O6 Zn 2+, 2(N O3 -), 2(C9 H7 N O)'
_chemical_formula_sum            'C27 H31 N5 O14 Zn'
_chemical_formula_weight         714.94
_chemical_name_systematic
'Pentaaqua(isoquinoline <i>N</i>-oxide-\k<i>O</i>)zinc(II) dinitrate--isoquinoline <i>N</i>-oxide (1/2)'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                74.352(6)
_cell_angle_beta                 74.620(7)
_cell_angle_gamma                81.633(7)
_cell_formula_units_Z            2
_cell_length_a                   9.7360(9)
_cell_length_b                   11.5910(9)
_cell_length_c                   14.6381(10)
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    170
_cell_measurement_theta_max      31.5850
_cell_measurement_theta_min      1.8450
_cell_volume                     1528.8(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13628
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plank
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4252
_reflns_number_total             5599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8119.cif
_cod_data_source_block           V
_cod_database_code               2023355
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              22110
_shelx_res_checksum              55458