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_2244112
_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 Br2 (C9 H7 N1 O1)2]'
_chemical_formula_moiety         'C18 H14 Br2 N2 O2 Zn'
_chemical_formula_sum            'C18 H14 Br2 N2 O2 Zn'
_chemical_formula_weight         515.50
_chemical_name_systematic
;
Dibromidobis(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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.113(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3922(11)
_cell_length_b                   7.3527(6)
_cell_length_c                   15.5809(10)
_cell_measurement_reflns_used    1219
_cell_measurement_temperature    297.8(3)
_cell_measurement_theta_max      22.0230
_cell_measurement_theta_min      2.6250
_cell_volume                     1863.5(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
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CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'two-circle diffractometer'
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_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7207
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83298
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2095
_reflns_number_total             3415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2014sup1.cif
_cod_data_source_block           II
_cod_database_code               2244112
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.850
_shelx_hkl_checksum              19769
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