Bis[2-(2-aminoethylamino)ethanol]copper(II) dinitrate
Azadbakht, Reza; Amiri Rudbari, Hadi; Bruno, Giuseppe; Acta Crystallographica Section E 67 (2011) m1203–; doi:10.1107/S1600536811030637

data_2231677
_publ_section_title
;
 Bis[2-(2-aminoethylamino)ethanol]copper(II) dinitrate
;
_journal_coeditor_code           QM2020
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1203
_journal_paper_doi               10.1107/S1600536811030637
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C4 H12 N2 O)2] (N O3)2'
_chemical_formula_moiety         'C8 H24 Cu N4 O2, 2(N O3)'
_chemical_formula_sum            'C8 H24 Cu N6 O8'
_chemical_formula_weight         395.87
_chemical_name_systematic
;
Bis[2-(2-aminoethylamino)ethanol]copper(II) dinitrate
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.66400(10)
_cell_length_b                   14.66400(10)
_cell_length_c                   29.8298(7)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.42
_cell_measurement_theta_min      3.10
_cell_volume                     6414.39(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            224935
_diffrn_reflns_theta_full        37.49
_diffrn_reflns_theta_max         37.49
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       regular
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0796P)^2^+2.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3346
_reflns_number_total             4172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2231677
_cod_database_fobs_code          2231677