Hexanuclear copper(II) complex of 2-hydroxy-<i>N</i>,<i>N</i>'-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine incorporating an open-cubane core
Kébé, Momath; Thiam, Ibrahima Elhadji; Sow, Mouhamadou Moustapha; Diouf, Ousmane; Barry, Aliou Hamady; Sall, Abdou Salam; Retailleau, Pascal; Gaye, Mohamed; Acta Crystallographica Section E 77 (2021) 708–713; doi:10.1107/S2056989021005570

data_2243852
_publ_section_title
;
 Hexanuclear copper(II) complex of
 2-hydroxy-<i>N</i>,<i>N</i>'-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine
 incorporating an open-cubane core
;
_journal_coeditor_code           EX2045
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              708
_journal_page_last               713
_journal_paper_doi               10.1107/S2056989021005570
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Cu6 (C19 H19 N2 O3)3 (N O3)2 (O H) (H2 O)2], 3C2 H6 O'
_chemical_formula_moiety         'C57 H62 Cu6 N8 O18, 3(C2 H6 O)'
_chemical_formula_sum            'C63 H80 Cu6 N8 O21'
_chemical_formula_weight         1666.59
_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   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                83.626(3)
_cell_angle_beta                 86.186(3)
_cell_angle_gamma                72.288(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6406(5)
_cell_length_b                   14.0568(5)
_cell_length_c                   18.5907(7)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6423
_cell_measurement_theta_min      2.4120
_cell_volume                     3372.7(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2016)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT2018/2</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96705
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14284
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0432P)^2^+3.2696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                12395
_reflns_number_total             14284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2045sup1.cif
_cod_data_source_block           I
_cod_database_code               2243852
_shelx_hkl_checksum              55611
_shelx_res_checksum              18701
_cod_database_fobs_code 2243852