Diaquabis(<i>N,N</i>-dimethylethylenediamine-κ^2^<i>N,N</i>')copper(II) squarate
Uçar, İbrahim; Yeşilel, Okan Zafer; Bulut, Ahmet; Ölmez, Halis; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) m1025–m1027; doi:10.1107/S1600536804015338

data_2203874
_publ_section_title
;
 Diaquabis(<i>N,N</i>-dimethylethylenediamine-\k^2^<i>N,N</i>')copper(II)
 squarate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1025
_journal_page_last               m1027
_journal_paper_doi               10.1107/S1600536804015338
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C4 H12 N2)2 (H2 O)2] (C4 O4)'
_chemical_formula_moiety         'C8 H28 Cu N4 O2 2+, C4 O4 2-'
_chemical_formula_sum            'C12 H28 Cu N4 O6'
_chemical_formula_weight         387.92
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3829(9)
_cell_length_b                   11.5359(12)
_cell_length_c                   13.0358(10)
_cell_measurement_reflns_used    8046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      1.56
_cell_volume                     1711.8(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15461
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.328
_refine_ls_extinction_coef       0.0099(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1387
_reflns_number_total             2313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6393.cif
_cod_data_source_block           I
_cod_database_code               2203874