Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
Aghabozorg, Hossein; Firoozi, Najmeh; Roshan, Leila; Attar Gharamaleki, Jafar; Ghadermazi, Mohammad; Acta Crystallographica Section E 64 (2008) m743–m744; doi:10.1107/S1600536808011938

data_2218257
_publ_section_title
;
 Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II)
 trihydrate
;
_journal_coeditor_code           SU2053
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m743
_journal_page_last               m744
_journal_paper_doi               10.1107/S1600536808011938
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C4 H14 N2) [Cu (C7 H3 N O4)2], 3H2 O'
_chemical_formula_moiety         'C14 H6 Cu N2 O8, C4 H14 N2, 3(H2 O)'
_chemical_formula_sum            'C18 H26 Cu N4 O11'
_chemical_formula_weight         537.97
_chemical_name_systematic
;
Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
;
_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                71.632(5)
_cell_angle_beta                 89.195(5)
_cell_angle_gamma                72.892(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0931(13)
_cell_length_b                   11.4017(19)
_cell_length_c                   12.977(2)
_cell_measurement_reflns_used    657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1082.1(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10991
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0367
_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^)+(0.046P)^2^+0.23P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4097
_reflns_number_total             5185
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            su2053.cif
_cod_data_source_block           I
_cod_database_code               2218257
_cod_database_fobs_code          2218257