Ethylenediammonium tetraaquabis(pyridine-3,5-dicarboxylato-κ<i>N</i>)cuprate(II) dihydrate
Dorazco-Gonzalez, Alejandro; Toscano, Ruben A.; Gómez-Vidales, Virginia; Valdés-Martínez, Jesús; Acta Crystallographica Section E 62 (2006) m1027–m1029; doi:10.1107/S1600536806012517

data_2208961
_publ_section_title
;
 Ethylenediammonium
 tetraaquabis(pyridine-3,5-dicarboxylato-\k<i>N</i>)cuprate(II)
 dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1027
_journal_page_last               m1029
_journal_paper_doi               10.1107/S1600536806012517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C2 H10 N2) [Cu (C7 H3 N O4)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, C14 H14 Cu N2 O12 2-, 2H2 O'
_chemical_formula_sum            'C16 H28 Cu N4 O14'
_chemical_formula_weight         563.96
_chemical_name_systematic
;
Ethylenediammonium tetraaquabis(pyridine-3,5-dicarboxylato-\kN)copper(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.574(2)
_cell_angle_beta                 74.588(2)
_cell_angle_gamma                67.8650(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8700(10)
_cell_length_b                   8.4760(10)
_cell_length_c                   10.9870(10)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.62
_cell_volume                     566.55(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'X-SEED (Version 2.0; Barbour, 2001)'
_computing_publication_material
'SHELXTL and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4800
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type   analytrical
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             293
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1882
_reflns_number_total             2073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2028.cif
_cod_data_source_block           I
_cod_database_code               2208961
_cod_database_fobs_code          2208961