[4-(2-Aminoethyl)morpholine-κ^2^<i>N</i>,<i>N</i>']aqua(oxalato-κ^2^<i>O</i>,<i>O</i>')copper(II) monohydrate
Koćwin-Giełzak, Krystyna; Marciniak, Bernard; Acta Crystallographica Section E 62 (2006) m155–m157; doi:10.1107/S1600536805042091

data_2207815
_publ_section_title
;[4-(2-Aminoethyl)morpholine-\k^2^<i>N</i>,<i>N</i>']aqua(oxalato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 monohydrate
;
_journal_coeditor_code           KP6071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m155
_journal_page_last               m157
_journal_paper_doi               10.1107/S1600536805042091
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C2 O4) (C6 H14 N2 O) (H2 O)], H2 O'
_chemical_formula_moiety         'C8 H16 Cu N2 O6, H2 O'
_chemical_formula_sum            'C8 H18 Cu N2 O7'
_chemical_formula_weight         317.79
_chemical_name_systematic
;
[4-(2-Aminoethyl)morpholine-k^2^N,N']aqua(oxalato-k^2^O,O')copper(II)
monohydrate
;
_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                90.00
_cell_angle_beta                 108.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8240(14)
_cell_length_b                   11.916(2)
_cell_length_c                   16.396(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      6
_cell_volume                     1262.4(5)
_computing_cell_refinement       'KM4B8 Software'
_computing_data_collection
'KM4B8 Software (Galdecki <i>et al.</i>,  1996)'
_computing_data_reduction        'KM4B8 Software'
_computing_molecular_graphics
'ORTEP-3 (Farrugia,1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2315
_diffrn_reflns_theta_full        68.54
_diffrn_reflns_theta_max         68.54
_diffrn_reflns_theta_min         4.68
_diffrn_standards_decay_%        1.164
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  .838
_exptl_absorpt_correction_T_min  .755
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                1968
_reflns_number_total             2315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H18 Cu1 N2 O7'
_cod_database_code               2207815
_cod_database_fobs_code          2207815