Analogy to a Chinese knot in an ion-pair copper(II)‒neodymium(III) complex based on a hexadentate Schiff base condensation product of 5-bromosalicylaldehyde and glycylglycine
Xu, Li-Qing; Lu, Li-Ping; Zhu, Miao-Li; Acta Crystallographica Section C 69 (2013) 376–379; doi:10.1107/S0108270113006367

data_2018901
_publ_section_title
;
 Analogy to a Chinese knot in an ion-pair copper(II)--neodymium(III)
 complex based on a hexadentate Schiff base condensation product of
 5-bromosalicylaldehyde and glycylglycine
;
_journal_coeditor_code           EG3114
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              376
_journal_page_last               379
_journal_paper_doi               10.1107/S0108270113006367
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu4 Nd2 (C11 H8 Br N2 O4)4 (H2 O)10] [Cu (C11 H8 Br N2 O4 )]2 , 14H2 O'
_chemical_formula_moiety
'C22 H26 Br2 Cu2 N4 Nd O13, C11 H8 Br Cu N2 O4, 7(H2 O) '
_chemical_formula_sum            'C33 H48 Br3 Cu3 N6 Nd O24'
_chemical_formula_weight         1487.36
_chemical_name_systematic
;Poly[[decaaquabis[\m~3~-2-({2-[(5-bromo-2-oxidobenzylidene)amino]acetyl}azanidyl)acetato]bis[\m~2~-2-({2-[(5-bromo-2-oxidobenzylidene)amino]acetyl}azanidyl)acetato]tetracopper(II)dineodymium(III)]
bis{[2-({2-[(5-bromo-2-oxidobenzylidene)amino]acetyl}azanidyl)acetato]cuprate(II)} tetradecahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                84.268(12)
_cell_angle_beta                 77.257(12)
_cell_angle_gamma                66.283(10)
_cell_formula_units_Z            2
_cell_length_a                   11.357(3)
_cell_length_b                   12.588(3)
_cell_length_c                   19.254(5)
_cell_measurement_reflns_used    1814
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.46
_cell_volume                     2457.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL/PC (Sheldrick, 2008) and DIAMOND (Brandenburg, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12358
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.845
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8516
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                5626
_reflns_number_total             8516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3114.cif
_cod_data_source_block           I
_cod_database_code               2018901
_cod_database_fobs_code          2018901