#------------------------------------------------------------------------------
#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/50/2005019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005019
loop_
_publ_author_name
'Rodríguez-Romero, F. V.'
'Ruiz-Pérez, C.'
'Solans, X.'
_publ_section_title
;Disodium
 [N,N'-(1,3-Propanediyl)bis(oxamato-N,O)]cuprate(II)
 Hexahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1415
_journal_page_last               1417
_journal_paper_doi               10.1107/S010827019600114X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Na2 [Cu (C7 H6 N2 O6)], 6H2 O1'
_chemical_formula_moiety         'C7 H6 Cu N2 O6,2Na ,6(H2 O)'
_chemical_formula_sum            'C7 H18 Cu N2 Na2 O12'
_chemical_formula_weight         431.75
_chemical_name_systematic
;
 sodium [1,3-propanodiylbis(oximato)cupprate(II)] hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                94.62(2)
_cell_angle_beta                 97.78(2)
_cell_angle_gamma                102.54(2)
_cell_formula_units_Z            2
_cell_length_a                   11.194(2)
_cell_length_b                   10.492(2)
_cell_length_c                   6.976(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     787.3(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2692
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       prism
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   0.948
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0719
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.4202/[σ²(F) + 0.002960F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_obs         0.0774
_reflns_number_observed          2667
_reflns_number_total             2692
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ka1157.cif
_cod_data_source_block           ka1157
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1.4202/[\s^2^(F) +
0.002960F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.4202/[\s^2^(F) + 0.002960F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 1 0.47111(7) 0.45692(7) 0.23553(12) 0.0235(2) Uani d . Cu 0
Na1 1 0.0207(2) 0.3968(3) -0.1873(4) 0.0338(6) Uani d . Na 0
Na2 1 0.1306(3) -0.0115(3) 0.1723(4) 0.0365(6) Uani d . Na 0
O1 1 0.3474(4) 0.2913(4) 0.2248(7) 0.0283(9) Uani d . O 0
O2 1 0.1446(4) 0.2227(4) 0.2326(8) 0.0334(10) Uani d . O 0
O3 1 0.1196(5) 0.4775(5) 0.2108(10) 0.0448(13) Uani d . O 0
O4 1 0.6081(4) 0.3684(4) 0.2204(7) 0.0286(9) Uani d . O 0
O5 1 0.8129(4) 0.4211(5) 0.2126(7) 0.0332(10) Uani d . O 0
O6 1 0.8012(4) 0.6806(4) 0.2047(7) 0.0330(10) Uani d . O 0
N1 1 0.3343(5) 0.5384(5) 0.2527(8) 0.0267(10) Uani d . N 0
N2 1 0.5959(5) 0.6152(5) 0.2354(8) 0.0287(11) Uani d . N 0
C1 1 0.2384(6) 0.3109(5) 0.2305(9) 0.0245(11) Uani d . C 0
C2 1 0.2266(6) 0.4552(6) 0.2299(10) 0.0276(12) Uani d . C 0
C3 1 0.7104(5) 0.4497(5) 0.2155(9) 0.0238(11) Uani d . C 0
C4 1 0.7066(5) 0.5965(5) 0.2198(8) 0.0230(11) Uani d . C 0
C5 1 0.3403(6) 0.6798(6) 0.2645(11) 0.0330(14) Uani d . C 0
C6 1 0.4700(6) 0.7589(6) 0.3614(10) 0.0290(12) Uani d . C 0
C7 1 0.5741(7) 0.7485(6) 0.2467(11) 0.0331(14) Uani d . C 0
O11 1 0.0799(5) -0.2317(5) 0.0050(8) 0.0359(11) Uani d . O 2
O12 1 -0.0312(5) 0.3164(6) -0.5205(8) 0.0425(12) Uani d . O 2
O13 1 -0.0919(5) -0.0572(5) 0.1701(8) 0.0397(12) Uani d . O 2
O14 1 0.3540(5) 0.0291(5) 0.1473(9) 0.0455(13) Uani d . O 2
O15 1 0.6219(6) 0.0963(5) 0.2261(9) 0.0472(14) Uani d . O 2
O16 1 0.1718(6) -0.0678(6) 0.5000(9) 0.0498(14) Uani d . O 2
H51 1 0.2786(6) 0.7003(6) 0.3394(11) 0.047(11) Uiso calc R H 0
H52 1 0.3218(6) 0.7044(6) 0.1346(11) 0.047(11) Uiso calc R H 0
H61 1 0.4675(6) 0.8507(6) 0.3832(10) 0.047(11) Uiso calc R H 0
H62 1 0.4891(6) 0.7294(6) 0.4878(10) 0.047(11) Uiso calc R H 0
H71 1 0.5532(7) 0.7710(6) 0.1162(11) 00.047(11) Uiso calc R H 0
H72 1 0.6494(7) 0.8107(6) 0.3088(11) 0.047(11) Uiso calc R H 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N2 . . 97.3(2) yes
N1 Cu1 O1 . . 84.9(2) yes
N2 Cu1 O1 . . 177.0(2) yes
N1 Cu1 O4 . . 178.2(2) yes
N2 Cu1 O4 . . 84.5(2) yes
O1 Cu1 O4 . . 93.4(2) yes
C1 O1 Cu1 . . 111.7(3) yes
C3 O4 Cu1 . . 112.0(4) yes
C2 N1 C5 . . 119.6(5) yes
C2 N1 Cu1 . . 114.0(4) yes
C5 N1 Cu1 . . 125.9(4) yes
C4 N2 C7 . . 120.4(5) yes
C4 N2 Cu1 . . 114.7(4) yes
C7 N2 Cu1 . . 125.0(4) yes
O2 C1 O1 . . 124.4(5) yes
O2 C1 C2 . . 119.5(6) yes
O1 C1 C2 . . 116.0(5) yes
O3 C2 N1 . . 129.2(6) yes
O3 C2 C1 . . 118.3(5) yes
N1 C2 C1 . . 112.5(5) yes
O5 C3 O4 . . 125.6(5) yes
O5 C3 C4 . . 117.7(5) yes
O4 C3 C4 . . 116.6(5) yes
O6 C4 N2 . . 127.6(6) yes
O6 C4 C3 . . 120.3(5) yes
N2 C4 C3 . . 112.1(5) yes
N1 C5 C6 . . 110.7(5) yes
C7 C6 C5 . . 115.2(6) yes
N2 C7 C6 . . 111.3(5) yes
C1 O2 Na2 . . 125.6(4) ?
C2 O3 Na1 . 2_565 155.8(5) ?
C2 O3 Na1 . . 104.7(5) ?
Na1 O3 Na1 2_565 . 83.0(2) ?
C3 O5 Na1 . 2_665 114.5(4) ?
C4 O6 Na1 . 2_665 115.8(4) ?
O5 C3 Na1 . 2_665 44.2(3) ?
O4 C3 Na1 . 2_665 169.6(4) ?
C4 C3 Na1 . 2_665 73.7(3) ?
O6 C4 Na1 . 2_665 42.9(3) ?
N2 C4 Na1 . 2_665 170.4(4) ?
C3 C4 Na1 . 2_665 77.4(3) ?
Na1 O11 Na2 2 . 114.1(2) yes
Na2 O13 Na2 . 2 92.0(2) yes
O3 Na1 O6 2_565 2_665 162.7(2) yes
O3 Na1 O12 2_565 . 92.3(2) yes
O6 Na1 O12 2_665 . 84.5(2) yes
O3 Na1 O5 2_565 2_665 92.2(2) yes
O6 Na1 O5 2_665 2_665 71.5(2) yes
O12 Na1 O5 . 2_665 98.0(2) yes
O3 Na1 O11 2_565 2 99.6(2) yes
O6 Na1 O11 2_665 2 97.6(2) yes
O12 Na1 O11 . 2 108.0(2) yes
O5 Na1 O11 2_665 2 150.8(2) yes
O3 Na1 O3 2_565 . 97.0(2) yes
O6 Na1 O3 2_665 . 85.9(2) yes
O12 Na1 O3 . . 170.4(2) yes
O5 Na1 O3 2_665 . 79.0(2) yes
O11 Na1 O3 2 . 73.2(2) yes
O3 Na1 C4 2_565 2_665 141.9(2) ?
O6 Na1 C4 2_665 2_665 21.36(15) ?
O12 Na1 C4 . 2_665 88.4(2) ?
O5 Na1 C4 2_665 2_665 50.1(2) ?
O11 Na1 C4 2 2_665 116.3(2) ?
O3 Na1 C4 . 2_665 82.7(2) ?
O3 Na1 C3 2_565 2_665 113.5(2) ?
O6 Na1 C3 2_665 2_665 50.2(2) ?
O12 Na1 C3 . 2_665 95.3(2) ?
O5 Na1 C3 2_665 2_665 21.3(2) ?
O11 Na1 C3 2 2_665 138.6(2) ?
O3 Na1 C3 . 2_665 78.6(2) ?
C4 Na1 C3 2_665 2_665 28.87(15) ?
O3 Na1 Na1 2_565 2_565 55.8(2) ?
O6 Na1 Na1 2_665 2_565 125.0(2) ?
O12 Na1 Na1 . 2_565 147.9(2) ?
O5 Na1 Na1 2_665 2_565 82.4(2) ?
O11 Na1 Na1 2 2_565 82.5(2) ?
O3 Na1 Na1 . 2_565 41.19(13) ?
C4 Na1 Na1 2_665 2_565 114.6(2) ?
C3 Na1 Na1 2_665 2_565 95.7(2) ?
O3 Na1 Na2 2_565 2 113.6(2) ?
O6 Na1 Na2 2_665 2 82.30(14) ?
O12 Na1 Na2 . 2 77.5(2) ?
O5 Na1 Na2 2_665 2 153.8(2) ?
O11 Na1 Na2 2 2 33.03(13) ?
O3 Na1 Na2 . 2 101.08(14) ?
C4 Na1 Na2 2_665 2 103.66(13) ?
C3 Na1 Na2 2_665 2 132.53(14) ?
Na1 Na1 Na2 2_565 2 115.21(13) ?
O11 Na2 O16 . . 97.8(2) yes
O11 Na2 O2 . . 160.0(2) yes
O16 Na2 O2 . . 101.3(2) yes
O11 Na2 O13 . . 82.3(2) yes
O16 Na2 O13 . . 93.0(2) yes
O2 Na2 O13 . . 90.7(2) yes
O11 Na2 O14 . . 94.8(2) yes
O16 Na2 O14 . . 90.7(2) yes
O2 Na2 O14 . . 90.9(2) yes
O13 Na2 O14 . . 175.6(2) yes
O11 Na2 O13 . 2 84.3(2) yes
O16 Na2 O13 . 2 177.8(2) yes
O2 Na2 O13 . 2 76.7(2) yes
O13 Na2 O13 . 2 88.0(2) yes
O14 Na2 O13 . 2 88.4(2) yes
O11 Na2 Na2 . 2 80.7(2) ?
O16 Na2 Na2 . 2 138.5(2) ?
O2 Na2 Na2 . 2 81.0(2) ?
O13 Na2 Na2 . 2 45.44(15) ?
O14 Na2 Na2 . 2 130.9(2) ?
O13 Na2 Na2 2 2 42.58(14) ?
O11 Na2 Na1 . 2 32.87(14) ?
O16 Na2 Na1 . 2 70.3(2) ?
O2 Na2 Na1 . 2 155.1(2) ?
O13 Na2 Na1 . 2 67.11(14) ?
O14 Na2 Na1 . 2 112.1(2) ?
O13 Na2 Na1 2 2 111.98(15) ?
Na2 Na2 Na1 2 2 90.20(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.922(5) yes
Cu1 N2 . 1.924(5) yes
Cu1 O1 . 1.961(4) yes
Cu1 O4 . 1.967(5) yes
O1 C1 . 1.287(8) yes
O2 C1 . 1.242(7) yes
O3 C2 . 1.261(8) yes
O4 C3 . 1.278(7) yes
O5 C3 . 1.249(7) yes
O6 C4 . 1.244(7) yes
N1 C2 . 1.307(8) yes
N1 C5 . 1.466(7) yes
N2 C4 . 1.313(8) yes
N2 C7 . 1.469(8) yes
C1 C2 . 1.549(8) yes
C3 C4 . 1.548(8) yes
C5 C6 . 1.541(9) yes
C6 C7 . 1.519(10) yes
O11 Na1 2 2.405(6) ?
O13 Na2 2 2.559(6) ?
Na1 O3 2_565 2.258(6) yes
Na1 O6 2_665 2.325(5) yes
Na1 O12 . 2.358(6) yes
Na1 O5 2_665 2.397(6) yes
Na1 O11 2 2.405(6) yes
Na1 O3 . 2.835(7) yes
Na1 C4 2_665 3.077(6) ?
Na1 C3 2_665 3.129(6) ?
Na1 Na1 2_565 3.403(6) yes
Na1 Na2 2 4.046(4) yes
Na2 O11 . 2.416(5) yes
Na2 O16 . 2.416(7) yes
Na2 O2 . 2.426(5) yes
Na2 O13 . 2.430(6) yes
Na2 O14 . 2.476(7) yes
Na2 O13 2 2.559(6) yes
Na2 Na2 2 3.589(6) yes
Na2 Na1 2 4.046(4) ?
O3 Na1 2_565 2.258(6) ?
O5 Na1 2_665 2.397(6) ?
O6 Na1 2_665 2.325(5) ?
C3 Na1 2_665 3.129(6) ?
C4 Na1 2_665 3.077(6) ?
