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_2241791
_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          '[Hg Cl2 (C18 H14 N4 O4)]'
_chemical_formula_moiety         'C18 H14 Cl2 Hg N4 O4'
_chemical_formula_sum            'C18 H14 Cl2 Hg N4 O4'
_chemical_formula_weight         621.82
_chemical_name_systematic
<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^]
_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                 103.158(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1042(6)
_cell_length_b                   10.6002(16)
_cell_length_c                   12.2063(10)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.90
_cell_measurement_theta_min      12.50
_cell_volume                     1021.07(19)
_computing_cell_refinement
;
STADI4 Software (Stoe & Cie, 1997)
;
_computing_data_collection
;
STADI4 Software (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED Software (Stoe & Cie, 1997)
;
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Stoe--Siemens AED2 four-circle'
_diffrn_measurement_method       '\w/\2q scans'
_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  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         2.575
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.831
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(X-RED software; Stoe & Cie, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0280P)^2^+4.8150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1723
_reflns_number_total             1855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2672sup1.cif
_cod_data_source_block           II
_cod_database_code               2241791
_shelx_estimated_absorpt_t_min   0.114
_shelx_estimated_absorpt_t_max   0.745
_shelx_hkl_checksum              22906
_shelx_res_checksum              61747
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241791