<i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)oxamide diaquabis(oxalato-κ^2^<i>O</i>,<i>O</i>')cuprate(II) dihydrate
Chun-Yuan Zhu; Yan-Tuan Li; Zhi-Yong Wu; Wei Sun; Acta Crystallographica Section E 62 (2006) m3585–m3587; doi:10.1107/S1600536806050434

data_2211277
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)oxamide
 diaquabis(oxalato-\k^2^<i>O</i>,<i>O</i>')cuprate(II) dihydrate
;
_journal_coeditor_code           BG2014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3585
_journal_page_last               m3587
_journal_paper_doi               10.1107/S1600536806050434
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H16 N4 O2) [Cu (C2 O4)2 (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C6 H16 N4 O2 2+, C4 H4 Cu O10 2-, 2(H2 O)'
_chemical_formula_sum            'C10 H24 Cu N4 O14'
_chemical_formula_weight         487.88
_chemical_name_systematic
;N,N'-Bis(2-ammonioethyl)oxamide diaquabis(oxalato-\k^2^O,O')copper(II)
 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
_cell_angle_alpha                72.49(3)
_cell_angle_beta                 83.48(3)
_cell_angle_gamma                70.51(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7889(14)
_cell_length_b                   7.5799(15)
_cell_length_c                   10.255(2)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.061
_cell_measurement_theta_min      2.970
_cell_volume                     474.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2535
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7022
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             253
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0555P)^2^+0.3253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                1518
_reflns_number_total             1703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211277
_cod_database_fobs_code          2211277