A bis-chelate <i>o</i>-vanillin-2-ethanolamine copper(II) complex bearing both imine and amine forms of the ligand
Plyuta, Nataliya; Kokozay, Vladimir N.; Rusanova, Julia A.; Buvailo, Halyna; Goreshnik, Evgeny; Petrusenko, Svitlana; Acta Crystallographica Section E 77 (2021) 1272–1275; doi:10.1107/S205698902101166X

data_2243994
_publ_section_title
;
 A bis-chelate <i>o</i>-vanillin-2-ethanolamine copper(II) complex bearing
 both imine and amine forms of the ligand
;
_journal_coeditor_code           WM5622
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1272
_journal_page_last               1275
_journal_paper_doi               10.1107/S205698902101166X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu (C10 H14 N1 O3) (C10 H12 N1 O3)]'
_chemical_formula_moiety         'C20 H26 Cu N2 O6'
_chemical_formula_sum            'C20 H26 Cu N2 O6'
_chemical_formula_weight         453.97
_chemical_name_systematic
(2-{[(2-Hydroxyethyl-\k<i>O</i>)amino-\k<i>N</i>]methyl}-6-methoxyphenolato-\k<i>O</i>)(2-{[(2-hydroxyethyl)imino-\k<i>N</i>]methyl}-6-methoxyphenolato-\k<i>O</i>)copper(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3068(9)
_cell_length_b                   24.3280(19)
_cell_length_c                   10.1370(9)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5600
_cell_measurement_theta_min      4.1320
_cell_volume                     2048.6(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10546
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.834
_diffrn_reflns_theta_min         3.511
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.509
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.381
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   -0.011(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.2171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3539
_reflns_number_total             3777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5622sup1.cif
_cod_data_source_block           I
_cod_database_code               2243994
_shelx_hkl_checksum              15934
_shelx_res_checksum              47351
_shelxl_version_number           2018/1
_cod_database_fobs_code 2243994