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_2244111
_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 Cl2 (C9 H7 N1 O1)2]'
_chemical_formula_moiety         'C18 H14 Cl2 N2 O2 Zn'
_chemical_formula_sum            'C18 H14 Cl2 N2 O2 Zn'
_chemical_formula_weight         426.58
_chemical_name_systematic
;
Dichloridobis(quinoline <i>N</i>-oxide-\k<i>O</i>)zinc(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 94.890(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5167(4)
_cell_length_b                   7.8697(4)
_cell_length_c                   13.1617(7)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    298.0(4)
_cell_measurement_theta_max      22.3910
_cell_measurement_theta_min      2.4020
_cell_volume                     878.94(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku 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  0.0355
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5308
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       cube
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.351
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 810 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2456
_reflns_number_total             3169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2014sup1.cif
_cod_data_source_block           I
_cod_database_code               2244111
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              28598
_shelx_res_checksum              77023
_cod_database_fobs_code 2244111