Bis(2-aminopyridinium) diaquabis(malonato-κ^2^<i>O</i>,<i>O</i>')cuprate(II)
Choudhury, Somnath Ray; Bhattacharyya, Jhimli; Das, Suranjana; Dey, Biswajit; Mukhopadhyay, Subrata; Lu, Li-Ping; Zhu, Miao-Li; Acta Crystallographica Section E 63 (2007) m1331–m1332; doi:10.1107/S1600536807015851

data_2213580
_publ_section_title
;
 Bis(2-aminopyridinium)
 diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')cuprate(II)
;
_journal_coeditor_code           SK3114
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1331
_journal_page_last               m1332
_journal_paper_doi               10.1107/S1600536807015851
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C5 H7 N2)2 [Cu (C3 H2 O4)2 (H2 O1)2]'
_chemical_formula_moiety         '2C5 H7 N2 + , C6 H8 Cu O10 2-'
_chemical_formula_sum            'C16 H22 Cu N4 O10'
_chemical_formula_weight         493.92
_chemical_name_systematic
;
Bis(2-aminopyridinium) diaquabis(malonato-\k^2^O,O')cuprate(II)
;
_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           SHELXL97
_cell_angle_alpha                96.096(2)
_cell_angle_beta                 107.865(2)
_cell_angle_gamma                103.743(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0433(13)
_cell_length_b                   7.9116(15)
_cell_length_c                   9.5767(18)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      3.17
_cell_volume                     484.03(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 26.93
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.7158
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0298P)^2^+0.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                1616
_reflns_number_total             1659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3114.cif
_cod_data_source_block           I
_cod_database_code               2213580
_cod_database_fobs_code          2213580