Crystal structure of <i>trans</i>-bis-[2-(1<i>H</i>-benzotriazol-1-yl)acetato-κ<i>O</i>]bis-(ethano-lamine-κ<sup>2</sup><i>N</i>,<i>O</i>)copper(II).
Alieva, Guloy K.; Ashurov, Jamshid M.; Kadirova, Shahnoza A.; Ibragimov, Bakhtiyar T.; Zakhidov, Kasim A.; Acta crystallographica. Section E, Crystallographic communications 75 (2019) 233–236; doi:10.1107/S2056989019000744

data_2311589
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-bis-[2-(1<i>H</i>-benzotriazol-1-yl)acetato-\k<i>O</i>]bis-(ethano-lamine-\k<sup>2</sup><i>N</i>,<i>O</i>)copper(II).
;
_journal_coeditor_code           WM5481
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              233
_journal_page_last               236
_journal_paper_doi               10.1107/S2056989019000744
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C8 H6 N3 O2)2 (C2 H7 N O)2]'
_chemical_formula_moiety         'C20 H26 Cu N8 O6'
_chemical_formula_sum            'C20 H26 Cu N8 O6'
_chemical_formula_weight         538.03
_chemical_name_systematic
<i>trans</i>-Bis[2-(1<i>H</i>-benzotriazol-1-yl)acetato-\k<i>O</i>]bis(ethanolamine-\k^2^<i>N</i>,<i>O</i>)copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.823(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4283(4)
_cell_length_b                   4.84866(9)
_cell_length_c                   20.6944(5)
_cell_measurement_reflns_used    3723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6500
_cell_measurement_theta_min      3.7240
_cell_volume                     1199.80(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8833
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.847
_diffrn_reflns_theta_min         3.757
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.3640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2152
_reflns_number_total             2444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5481sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1199.80(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311589
_shelx_hkl_checksum              90126
_shelx_res_checksum              33986