Poly[bis(μ~2~-pyrazine-2-carboxylato)-κ^3^<i>N</i>^1^,<i>O</i>:<i>O</i>';κ^3^<i>N</i>^1^,<i>O</i>:<i>O</i>-cadmium(II)]
Liu, Ge; Acta Crystallographica Section E 66 (2010) m93–; doi:10.1107/S1600536809053525

data_2224550
_publ_section_title
Poly[bis(\m~2~-pyrazine-2-carboxylato)-\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>';\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>-cadmium(II)]
_journal_coeditor_code           BH2262
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m93
_journal_paper_doi               10.1107/S1600536809053525
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C5 H3 N2 O2)2]'
_chemical_formula_moiety         'C10 H6 Cd N4 O4'
_chemical_formula_sum            'C10 H6 Cd N4 O4'
_chemical_formula_weight         358.59
_chemical_name_systematic
;
Poly[bis(\m~2~-pyrazine-2-carboxylato)-
\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>';\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>-
cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.304(2)
_cell_length_b                   11.044(2)
_cell_length_c                   10.274(2)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1112.6(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       '\w scans'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11295
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0199P)^2^+0.0187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                1943
_reflns_number_total             2550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2262.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224550
_cod_database_fobs_code          2224550