[μ-<i>N</i>,<i>N</i>'-Bis(2-pyridylethyl)oxamide]bis[acetatocopper(II)]
Francisco, Regina H. P.; Gambardella, M. Teresa do P.; Rodrigues, Ana M. G. D.; de Paula, M.; de Sousa, Gerimário F.; Acta Crystallographica Section C 55 (1999) 1791–1793; doi:10.1107/S0108270199009476

data_2009084
_publ_section_title
;
 [\m-<i>N</i>,<i>N</i>'-Bis(2-pyridylethyl)oxamide]bis[acetatocopper(II)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1791
_journal_page_last               1793
_journal_paper_doi               10.1107/S0108270199009476
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)2 (C16 H16 N4 O2)]'
_chemical_formula_moiety         '[Cu2 (C2 H3 O2) 2 (C16 H16 N4 O2)]'
_chemical_formula_sum            'C20 H22 Cu2 N4 O6'
_chemical_formula_weight         541.34
_chemical_name_systematic
;
diacetate-\m-[N,N'-bis[2-(2-aminoethylpyridine]oxamide]dicopper(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'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.953(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.438(2)
_cell_length_b                   12.6375(18)
_cell_length_c                   9.7641(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1087.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3334
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.23
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.1585P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.184
_reflns_number_gt                1945
_reflns_number_total             3165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1463.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.1585P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.1585P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009084