The crystal and molecular structures of three copper-containing complexes and their activities in mimicking galactose oxidase
Dimeska, Roza; Wikaira, Jan; Mockler, Garry M.; Butcher, Ray J.; Acta Crystallographica Section C 75 (2019) 538–544; doi:10.1107/S2053229619003267

data_2021590
_publ_section_title
;
 The crystal and molecular structures of three copper-containing complexes
 and their activities in mimicking galactose oxidase
;
_journal_coeditor_code           FN3293
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              538
_journal_page_last               544
_journal_paper_doi               10.1107/S2053229619003267
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C7 H5 O2) (C13 H19 N2 O)], 2H2 O1'
_chemical_formula_moiety         'C20 H24 Cu N2 O3, 2(H2 O)'
_chemical_formula_sum            'C20 H28 Cu N2 O5'
_chemical_formula_weight         439.98
_chemical_name_systematic
'(Benzoato-\k^2^<i>O</i>,<i>O</i>')[(<i>E</i>)-2-({[2-(diethylamino)ethyl]imino}methyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II) dihydrate'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.501(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2427(3)
_cell_length_b                   10.1287(2)
_cell_length_c                   17.7683(3)
_cell_measurement_reflns_used    20474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.9290
_cell_measurement_theta_min      3.7550
_cell_volume                     2021.42(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51132
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.261
_diffrn_reflns_theta_min         3.499
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.474
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description
;
multi-faceted prism
;
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         13125
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0327P)^2^+0.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                10770
_reflns_number_total             13125
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2021590--2021592.cif.'
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_cod_database_fobs_code          2021590
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