A two-dimensional Cd^II^ coordination polymer: poly[diaqua[μ~3~-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-κ^5^<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3^,<i>N</i>^4^,<i>N</i>^5^]cadmium]
Alfonso, Monserrat; Stoeckli-Evans, Helen; Acta Crystallographica Section E 72 (2016) 1297–1300; doi:10.1107/S2056989016012858

data_2241815
_publ_section_title
;
 A two-dimensional Cd^II^ coordination polymer:
 poly[diaqua[\m~3~-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-\k^5^<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3^,<i>N</i>^4^,<i>N</i>^5^]cadmium]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1297
_journal_page_last               1300
_journal_paper_doi               10.1107/S2056989016012858
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C16 H8 N4 O4) (H2 O)2]'
_chemical_formula_moiety         'C16 H12 Cd N4 O6'
_chemical_formula_sum            'C16 H12 Cd N4 O6'
_chemical_formula_weight         468.70
_chemical_name_systematic
Poly[diaqua[\m~3~-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-\k^5^<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3^,<i>N</i>^4^,<i>N</i>^5^]cadmium]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 96.236(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6854(12)
_cell_length_b                   7.0799(6)
_cell_length_c                   13.4537(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1579.9(2)
_computing_cell_refinement
;
CELL in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in IPDS-I (Stoe & Cie, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 1 image plate'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.924
_diffrn_reflns_theta_min         2.456
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.587
_refine_ls_extinction_coef       0.00055(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.747
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.747
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0062P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1781
_reflns_number_total             3056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2589sup1.cif
_cod_data_source_block           I
_cod_database_code               2241815
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              82791
_shelx_res_checksum              80376
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241815