Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>^2^)cadmium
Albanez, Joselyn; Brito, Iván; Cárdenas, Alejandro; López-Rodríguez, Matías; Acta Crystallographica Section E 67 (2011) m1339–m1340; doi:10.1107/S1600536811035045

data_2231817
_publ_section_title
;
 Diaquabis(5-methylpyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>^2^)cadmium
;
_journal_coeditor_code           BT5630
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1339
_journal_page_last               m1340
_journal_paper_doi               10.1107/S1600536811035045
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C6 H5 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Cd N4 O6'
_chemical_formula_sum            'C12 H14 Cd N4 O6'
_chemical_formula_weight         422.67
_chemical_name_systematic
;
Diaquabis(5-methylpyrazine-2-carboxylato-
\k^2^<i>N</i>^1^,<i>O</i>^2^)cadmium
;
_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                87.31(3)
_cell_angle_beta                 81.36(3)
_cell_angle_gamma                80.78(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2900(15)
_cell_length_b                   7.5320(15)
_cell_length_c                   14.090(3)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      3.40
_cell_volume                     754.8(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Oxford Diffraction 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.69
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.7361
_exptl_absorpt_correction_T_min  0.5613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                2778
_reflns_number_total             3530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5630.cif
_cod_data_source_block           I
_cod_database_code               2231817
_cod_database_fobs_code          2231817