<i>trans</i>-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato)copper(II) tetrahydrate
Shi, Ai-E; Li, Bai-Yan; Hou, Guang-Feng; Gao, Jin-Sheng; Acta Crystallographica Section E 63 (2007) m471–m473; doi:10.1107/S1600536807000669

data_2212426
_publ_section_title
;<i>trans</i>-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato)copper(II)
 tetrahydrate
;
_journal_coeditor_code           YA2038
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_page_last               m473
_journal_paper_doi               10.1107/S1600536807000669
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C9 H8 N O4)2 (H2 O)4] , 4H2 O'
_chemical_formula_moiety         'C18 H24 Cu N2 O12 , 4H2 O'
_chemical_formula_sum            'C18 H32 Cu N2 O16'
_chemical_formula_weight         596.01
_chemical_name_systematic
;
trans-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato)copper(II)
tetrahydrate
;
_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
_cell_angle_alpha                111.22(3)
_cell_angle_beta                 102.55(3)
_cell_angle_gamma                96.83(3)
_cell_formula_units_Z            1
_cell_length_a                   6.867(5)
_cell_length_b                   9.203(6)
_cell_length_c                   11.108(8)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     623.5(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6158
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.068(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.20
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.029
_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^)+(0.0565P)^2^+0.2023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                2653
_reflns_number_total             2823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2038.cif
_cod_data_source_block           I
_cod_original_cell_volume        623.6(8)
_cod_database_code               2212426
_cod_database_fobs_code          2212426