X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base
Langer, Vratislav; Mach, Pavol; Gyepesová, Dalma; Andrezálová, Lucia; Kohútová, Mária; Acta Crystallographica Section C 68 (2012) m326–m328; doi:10.1107/S010827011204276X

data_2018671
_publ_section_title
;
 X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound
 containing a Schiff base
;
_journal_coeditor_code           SK3453
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m326
_journal_page_last               m328
_journal_paper_doi               10.1107/S010827011204276X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C3 H4 N2)4 (C2 H6 O)2] [Cu2 (C15 H14 N3 O5)2]'
_chemical_formula_moiety         'C16 H28 Cu N8 O2 2+, C30 H28 Cu2 N6 O10 2-'
_chemical_formula_sum            'C46 H56 Cu3 N14 O12'
_chemical_formula_weight         1187.67
_chemical_name_systematic
;
<i>trans</i>-bis(ethanol-\k<i>O</i>)tetrakis(1<i>H</i>-imidazole-
\k<i>N</i>^3^)copper(II) bis[\m-<i>N</i>-(2-oxidobenzylidene)-D,L-glutamato]-
\k^4^<i>O</i>^1^,<i>N</i>,<i>O</i>^2'^:<i>O</i>^2'^;\
\k^4^<i>O</i>^2'^:<i>O</i>^1^,<i>N</i>,<i>O</i>^2'^-bis[(1<i>H</i>-imidazole-
\k<i>N</i>^3^)cuprate(II)]
;
_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           SHELXL-97
_cell_angle_alpha                96.6070(10)
_cell_angle_beta                 95.1340(10)
_cell_angle_gamma                96.3940(10)
_cell_formula_units_Z            1
_cell_length_a                   8.02750(10)
_cell_length_b                   9.94010(10)
_cell_length_c                   16.84440(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.08
_cell_volume                     1319.71(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19560
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.5161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             613
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.7014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                6910
_reflns_number_total             7695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3453.cif
_cod_data_source_block           I
_cod_database_code               2018671
_cod_database_fobs_code          2018671