<i>trans</i>-μ-Oxamido-<i>N</i>,<i>N</i>'-diethanoato-bis[diaquacopper(II)] dihydrate
Jian-Fang Lou; Yan-Tuan Li; Zhi-Yong Wu; Da-Qi Wang; Jian-Min Dou; Acta Crystallographica Section C 61 (2005) m400–m402; doi:10.1107/S0108270105019529

data_2014956
_publ_section_title
;
 <i>trans</i>-\m-Oxamido-<i>N</i>,<i>N</i>'-diethanoato-bis[diaquacopper(II)]
 dihydrate
;
_journal_coeditor_code           AV1246
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m400
_journal_page_last               m402
_journal_paper_doi               10.1107/S0108270105019529
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C6 H4 N2 O6) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C6 H12 Cu2 N2 O10, 2H2 O'
_chemical_formula_sum            'C6 H16 Cu2 N2 O12'
_chemical_formula_weight         435.31
_chemical_name_common
;
trans-\m-Oxamido-N,N'-diethanoato-bis[diaquacopper(II)] dihydrate
;
_chemical_name_systematic
;
trans-{\m-2,2'-[(1,2-dioxoethane-1,2-
diyl)diimino]diethanoato}bis[diaquacopper(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                73.693(14)
_cell_angle_beta                 87.795(14)
_cell_angle_gamma                67.342(14)
_cell_formula_units_Z            1
_cell_length_a                   6.870(6)
_cell_length_b                   7.283(7)
_cell_length_c                   7.929(7)
_cell_measurement_reflns_used    1696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.68
_cell_volume                     350.3(6)
_computing_cell_refinement       'SMART [or SAINT?] (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2108
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1431
_reflns_number_total             1541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1246.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               2014956
_cod_database_fobs_code          2014956