Phenoxazinone synthase-like catalytic activity of novel mono- and tetranuclear copper(ii) complexes with 2-benzylaminoethanol.
Nesterova, Oksana V.; Bondarenko, Olena E.; Pombeiro, Armando J. L.; Nesterov, Dmytro S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4710–4724; doi:10.1039/d0dt00222d

data_7703843
_publ_section_title
;
 Phenoxazinone synthase-like catalytic activity of novel mono- and
 tetranuclear copper(ii) complexes with 2-benzylaminoethanol.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4710
_journal_page_last               4724
_journal_paper_doi               10.1039/d0dt00222d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C56 H84 Cu4 N4 O13'
_chemical_formula_weight         1275.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-29 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                87.895(10)
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_cell_angle_gamma                83.089(10)
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_cell_length_b                   18.613(5)
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_cell_volume                     6292(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            305943
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.273
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
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_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+11.8160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19070
_reflns_number_total             28877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00222d2.cif
_cod_data_source_block           h133
_cod_depositor_comments
'Adding full bibliography for 7703840--7703843.cif.'
_cod_database_code               7703843
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24302