Dimethylammonium diaqua(pyridine-2,4-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)cuprate(II)
Wang, Ji-Dong; Han, Shu-Min; Acta Crystallographica Section E 66 (2010) m206–m207; doi:10.1107/S1600536810002497

data_2224888
_publ_section_title
;
 Dimethylammonium
 diaqua(pyridine-2,4-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)cuprate(II)
;
_journal_coeditor_code           BX2257
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_page_last               m207
_journal_paper_doi               10.1107/S1600536810002497
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C2 H8 N)2 [Cu (C7 H3 N O4)2 (H2 O)2]'
_chemical_formula_moiety         '2(C2 H8 N +), C14 H10 Cu N2 O10 2-'
_chemical_formula_sum            'C18 H26 Cu N4 O10'
_chemical_formula_weight         521.98
_chemical_name_systematic
;
Dimethylammonium
diaqua(pyridine-2,4-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)cuprate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.5400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9854(7)
_cell_length_b                   9.4648(8)
_cell_length_c                   14.9380(12)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.57
_cell_volume                     1097.64(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5508
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.264
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0456P)^2^+0.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1992
_reflns_number_total             2160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224888
_cod_database_fobs_code          2224888