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_2021592
_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          '[Cu2 (C8 H7 O2) (C12 H17 N2 O)2] Cl O4'
_chemical_formula_moiety         'C32 H41 Cu2 N4 O4 +, Cl O4 -'
_chemical_formula_sum            'C32 H41 Cl Cu2 N4 O8'
_chemical_formula_weight         772.22
_chemical_name_systematic
'Bis[\m-(<i>E</i>)-2-({[3-(diethylamino)propyl]imino}methyl)phenolato]-\k^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>,<i>N</i>',<i>O</i>-(\m-2-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')copper(II) perchlorate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.51085(16)
_cell_length_b                   22.2419(5)
_cell_length_c                   28.8403(5)
_cell_measurement_reflns_used    21097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3840
_cell_measurement_theta_min      3.7240
_cell_volume                     6742.3(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.961
_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  0.0897
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            154652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.558
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.614
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         22070
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0390P)^2^+5.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                12413
_reflns_number_total             22070
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2021590--2021592.cif.'
_cod_database_code               2021592
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