Isotypic one-dimensional coordination polymers: <i>catena</i>-poly[[dichloridocadmium]-μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-κ^2^<i>N</i>^5^:<i>N</i>^6^] and <i>catena</i>-poly[[dichloridomercury(II)]-μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-κ^2^<i>N</i>^5^:<i>N</i>^6^]
Alfonso, Montserrat; Stoeckli-Evans, Helen; Acta Crystallographica Section E 72 (2016) 1214–1218; doi:10.1107/S2056989016012093

data_2241790
_publ_section_title
;
 Isotypic one-dimensional coordination polymers:
 <i>catena</i>-poly[[dichloridocadmium]-\m-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-\k^2^<i>N</i>^5^:<i>N</i>^6^]
 and
 <i>catena</i>-poly[[dichloridomercury(II)]-\m-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-\k^2^<i>N</i>^5^:<i>N</i>^6^]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1214
_journal_page_last               1218
_journal_paper_doi               10.1107/S2056989016012093
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd Cl2 (C18 H14 N4 O4)]'
_chemical_formula_moiety         'C18 H14 Cd Cl2 N4 O4'
_chemical_formula_sum            'C18 H14 Cd Cl2 N4 O4'
_chemical_formula_weight         533.63
_chemical_name_systematic
<i>catena</i>-Poly[[dichloridocadmium(II)]-\m-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato-\k^2^<i>N</i>^5^:<i>N</i>^6^]
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.061(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8919(7)
_cell_length_b                   10.5898(7)
_cell_length_c                   12.0875(12)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      1.95
_cell_volume                     987.90(15)
_computing_cell_refinement
;
CELL in <i>IPDS-I</i> (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in <i>IPDS-I</i> (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in <i>IPDS-I</i> (Stoe & Cie, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and 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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0372
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7196
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.881
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                1684
_reflns_number_total             1918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2672sup1.cif
_cod_data_source_block           I
_cod_database_code               2241790
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.872
_shelx_hkl_checksum              39568
_shelx_res_checksum              11661
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241790