Crystal structures of three zinc(II) halide coordination complexes with quinoline <i>N</i>-oxide
Padgett, Clifford W.; Lynch, Will E.; Groneck, Erin N.; Raymundo, Melina; Adams, Desiree; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022005953

data_2244113
_publ_section_title
;
 Crystal structures of three zinc(II) halide coordination complexes with
 quinoline <i>N</i>-oxide
;
_journal_coeditor_code           ZV2014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022005953
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Zn I2 (C9 H7 N1 O1)2]'
_chemical_formula_moiety         'C18 H14 I2 N2 O2 Zn'
_chemical_formula_sum            'C18 H14 I2 N2 O2 Zn'
_chemical_formula_weight         609.48
_chemical_name_systematic
;
Diiodidodobis(quinoline <i>N</i>-oxide-\k<i>O</i>)zinc(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
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_cell_angle_gamma                90
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_cell_length_c                   15.8689(7)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    297.4(5)
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_cell_volume                     2005.08(16)
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;
CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/1</i> (Sheldrick, 2015b)
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<i>SHELXT2014/5</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0320
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11510
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    4.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89604
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;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.814
_refine_ls_extinction_coef       0.00071(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL-2018/1 (Sheldrick 2015a)
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_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0249P)^2^+3.8317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0851
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_reflns_number_total             3668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2014sup1.cif
_cod_data_source_block           III
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_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.357
_shelx_hkl_checksum              44703
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