<i>N</i>,<i>N</i>'-(2-Ammonioethyl)ethane-1,2-diaminium di-μ-oxalato-bis[aquaoxalatocuprate(II)]
Zhu, Miao-Li; Acta Crystallographica Section E 62 (2006) m1985–m1987; doi:10.1107/S1600536806028893

data_2209823
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(2-Ammonioethyl)ethane-1,2-diaminium
 di-\m-oxalato-bis[aquaoxalatocuprate(II)]
;
_journal_coeditor_code           DN2046
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1985
_journal_page_last               m1987
_journal_paper_doi               10.1107/S1600536806028893
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H22 N4) [Cu2 (C2 O4)4 (H2 O1)2]'
_chemical_formula_moiety         'C6 H22 N4 +, C8 H4 Cu2 O18'
_chemical_formula_sum            'C14 H26 Cu2 N4 O18'
_chemical_formula_weight         665.47
_chemical_name_systematic
;
N,N'-(2-Ammonioethyl)ethane-1,2-diaminium
di-\m~2~-oxalato-bis[aquaoxalatocuprate(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 118.263(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.736(2)
_cell_length_b                   14.089(3)
_cell_length_c                   9.398(2)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.37
_cell_volume                     1135.4(4)
_computing_cell_refinement       'SAINT (Bruker,2000)'
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1999) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART 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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.6937
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1971
_reflns_number_total             2356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209823
_cod_database_fobs_code          2209823