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_2021591
_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_absolute_configuration ad
_chemical_formula_iupac          '[Cu (C8 H7 O2) (C13 H19 N2 O)]'
_chemical_formula_moiety         'C21 H26 Cu N2 O3'
_chemical_formula_sum            'C21 H26 Cu N2 O3'
_chemical_formula_weight         417.98
_chemical_name_systematic
'[(<i>E</i>)-2-({[2-(Diethylamino)ethyl]imino}methyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>](2-phenylacetato-\k^2^<i>O</i>,<i>O</i>')copper(II)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1862(10)
_cell_length_b                   6.4178(3)
_cell_length_c                   13.1598(6)
_cell_measurement_reflns_used    6436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5560
_cell_measurement_theta_min      3.9290
_cell_volume                     1958.24(15)
_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)
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_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  0.0890
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_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.261
_diffrn_reflns_theta_min         3.515
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling
algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.038
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.035(10)
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_refine_ls_number_reflns         11501
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                7093
_reflns_number_total             11501
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2021590--2021592.cif.'
_cod_original_cell_volume        1958.22(15)
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_cod_database_fobs_code          2021591
_shelx_hkl_checksum              19908
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