Tetranuclear copper(II) complex of 2-hydroxy-<i>N</i>,<i>N</i>'-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine
Diallo, Alassane Saïdou; Thiam, Ibrahima Elhadji; Gueye-Ndiaye, Mbossé; Dieng, Moussa; Orton, James; Simon, Coles; Gaye, Mohamed; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022002225

data_2244044
_publ_section_title
;
 Tetranuclear copper(II) complex of
 2-hydroxy-<i>N</i>,<i>N</i>'-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine
;
_journal_coeditor_code           EX2053
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002225
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu2 (C19 H19 N2 O3) (C2 H3 O2)], 0.5(H2 O)'
_chemical_formula_moiety         'C21 H22 Cu2 N2 O5, 0.5(H2 O)'
_chemical_formula_sum            'C21 H23 Cu2 N2 O5.5'
_chemical_formula_weight         518.51
_chemical_name_systematic
'(\m~3~-Acetato)(\m~2~-acetato)bis(\m~3~-1,3-bis{[1-(2-oxidophenyl)ethylidene]amino}propan-2-olato)tetracopper(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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.96880(10)
_cell_length_b                   25.8066(4)
_cell_length_c                   22.8290(4)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6500
_cell_measurement_theta_min      2.4120
_cell_volume                     4087.25(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3  (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12039
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.815
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         12039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0380P)^2^+21.6332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                10024
_reflns_number_total             12039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2053sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H46 Cu4 N4 O11'
_cod_original_formula_weight         1037.02
_cod_original_formula_moiety         'C42 H44 Cu4 N4 O10, H2 O'
_cod_original_formula_iupac          '[Cu4 (C19 H19 N2 O3)2 (C2 H3 O2)2], H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               2244044
_shelx_hkl_checksum              48935
_shelx_res_checksum              80343
_cod_database_fobs_code 2244044