Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with Cu^II^ and Cd^II^ along with docking studies
Mardani, Zahra; Hakimi, Mohammad; Moeini, Keyvan; Mohr, Fabian; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008258

data_2021681
_publ_section_title
;
 Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde
 and complexation of the products with Cu^II^ and Cd^II^ along with
 docking studies
;
_journal_coeditor_code           FN3313
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008258
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C10 H16 N3 O) Cl3], H2 O'
_chemical_formula_moiety         'C10 H16 Cl3 Cu N3 O, H2 O'
_chemical_formula_sum            'C10 H18 Cl3 Cu N3 O2'
_chemical_formula_weight         382.16
_chemical_name_systematic
'Trichlorido[(2-hydroxyethyl)({2-[(pyridin-2-ylmethylidene)amino]ethyl})azanium]copper(II) monohydrate'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.066(3)
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_cell_length_b                   6.9197(3)
_cell_length_c                   30.0061(11)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1670
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009),
<i>ORTEP-3</i> (Farrugia, 2012),
<i>DIAMOND</i> (Bergerhoff <i>et al.</i>., 1996) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(10)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
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_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3419
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.379
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0128P)^2^+11.3982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3199
_reflns_number_total             3419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3313sup1.cif
_cod_data_source_block           km42
_cod_original_cell_volume        1480.10(9)
_cod_database_code               2021681
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.889
_shelx_hkl_checksum              39136
_shelx_res_checksum              75489
_cod_database_fobs_code 2021681