Disodium [<i>N</i>,<i>N</i>'-(1,3-Propanediyl)bis(oxamato-<i>N</i>,<i>O</i>)]cuprate(II) Hexahydrate
Rodríguez-Romero, F. V.; Ruiz-Pérez, C.; Solans, X.; Acta Crystallographica Section C 52 (1996) 1415–1417; doi:10.1107/S010827019600114X

data_2005019
_publ_section_title
;Disodium
 [<i>N</i>,<i>N</i>'-(1,3-Propanediyl)bis(oxamato-<i>N</i>,<i>O</i>)]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       \w-2\q
_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/[\s^2^(F) + 0.002960F^2^]'
_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