Poly[propane-1,3-diammonium [cuprate(II)-bis(μ~2~-pyridine-2,3-dicarboxylato)] trihydrate]
Aghabozorg, Hossein; Khadivi, Ramona; Ghadermazi, Mohammad; Pasdar, Hoda; Hooshmand, Shabnam; Acta Crystallographica Section E 64 (2008) m267–m268; doi:10.1107/S1600536807067153

data_2217604
_publ_section_title
;
 Poly[propane-1,3-diammonium
 [cuprate(II)-bis(\m~2~-pyridine-2,3-dicarboxylato)] trihydrate]
;
_journal_coeditor_code           OM2184
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m268
_journal_paper_doi               10.1107/S1600536807067153
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C3 H12 N2) [Cu (C7 H3 N O4)2], 3H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, C14 H6 Cu N2 O8 2-, 3(H2 O)'
_chemical_formula_sum            'C17 H24 Cu N4 O11'
_chemical_formula_weight         523.94
_chemical_name_systematic
;Poly[propane-1,3-diammonium
 [cuprate(II)-bis(\m~2~-pyridine-2,3-dicarboxylato]
tetrahydrate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.6561(10)
_cell_angle_beta                 84.0079(13)
_cell_angle_gamma                71.9520(17)
_cell_formula_units_Z            1
_cell_length_a                   6.6857(12)
_cell_length_b                   7.8251(18)
_cell_length_c                   9.9188(9)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     488.18(15)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1998) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0197
_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            10997
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.931
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0100P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2310
_reflns_number_total             2348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        488.20(15)
_cod_database_code               2217604
_cod_database_fobs_code          2217604