<i>trans</i>-Diaquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) bis[3-(3-pyridyl)propionate] dihydrate
Moncol, Jan; Segľa, Peter; Mikloš, Dušan; Fischer, Andreas; Marian, Koman; Acta Crystallographica Section E 64 (2008) m509–m510; doi:10.1107/S1600536808005400

data_2217935
_publ_section_title
;
 <i>trans</i>-Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis[3-(3-pyridyl)propionate] dihydrate
;
_journal_coeditor_code           HK2427
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m509
_journal_page_last               m510
_journal_paper_doi               10.1107/S1600536808005400
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (H2 O1)2] (C8 H8 N O2)2, 2H2 O'
_chemical_formula_moiety         'C4 H20 Cu N4 O2, 2(C8 H8 N O2), 2(H2 O)'
_chemical_formula_sum            'C20 H40 Cu N6 O8'
_chemical_formula_weight         556.13
_chemical_name_systematic
;
trans-Diaquabis(ethylenediamine-\k^2^N,N')copper(II)
bis[3-(3-pyridyl)propionate] dihydrate
;
_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                75.2710(10)
_cell_angle_beta                 83.8090(10)
_cell_angle_gamma                70.8630(10)
_cell_formula_units_Z            1
_cell_length_a                   6.26200(10)
_cell_length_b                   8.5660(2)
_cell_length_c                   13.3550(4)
_cell_measurement_reflns_used    2489
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      3.32
_cell_volume                     654.30(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15039
_diffrn_reflns_theta_full        21.37
_diffrn_reflns_theta_max         21.37
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.3896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2644
_reflns_number_total             2989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2427.cif
_cod_data_source_block           I
_cod_database_code               2217935
_cod_database_fobs_code          2217935