Crystal structure of (μ2-7-{[bis(pyridin-2-ylmethyl)amino-1κ3 N,N′,N′′]methyl}-5-chloroquinolin-8-olato-2κN;1:2κ2 O)trichlorido-1κCl,2κ2 Cl-dizinc(II)
Kubono, Koji; Tanaka, Kanata; Tani, Keita; Kashiwagi, Yukiyasu; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1175–1179; doi:10.1107/S2056989024009782

data_2023293
_publ_section_title
;
 Crystal structure of (\m2-7-{[bis(pyridin-2-ylmethyl)amino-1\k3
 N,N&#x2032;,N&#x2032;&#x2032;]methyl}-5-chloroquinolin-8-olato-2\kN;1:2\k2
 O)trichlorido-1\kCl,2\k2 Cl-dizinc(II)
;
_journal_coeditor_code           JP2012
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1175
_journal_page_last               1179
_journal_paper_doi               10.1107/S2056989024009782
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn2 (C22 H18 Cl N4 O) Cl3]'
_chemical_formula_moiety         'C22 H18 Cl4 N4 O Zn2'
_chemical_formula_sum            'C22 H18 Cl4 N4 O Zn2'
_chemical_formula_weight         626.98
_chemical_name_systematic
'[\m~2~-7-[{Bis(pyridin-2-ylmethyl)amino-1\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}methyl]-5-chloroquinolin-8-olato-2\k<i>N</i>;1:2\k^2^<i>O</i>]trichlorido-1\k<i>Cl</i>,2\k^2^<i>Cl</i>-dizinc(II)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.5812(4)
_cell_length_b                   29.7570(3)
_cell_length_c                   8.89420(10)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6750
_cell_measurement_theta_min      3.8650
_cell_volume                     9417.09(18)
_computing_cell_refinement
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12774
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.268
_diffrn_reflns_theta_min         3.873
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 942 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3445
_reflns_number_total             3507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2012.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023293.cif.'
_cod_database_code               2023293
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.683
_shelx_hkl_checksum              94942
_shelx_res_checksum              76167