Crystal structure of <i>catena</i>-poly[[(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>']
Liu, Chen; Thuijs, Annaliese E.; Felts, Ashley C.; Ballouk, Hamza F.; Abboud, Khalil A.; Acta Crystallographica Section E 72 (2016) 768–771; doi:10.1107/S2056989016007064

data_2241676
_publ_section_title
;
 Crystal structure of <i>catena</i>-poly[[(dimethyl
 sulfoxide-\k<i>O</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           WM5288
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              768
_journal_page_last               771
_journal_paper_doi               10.1107/S2056989016007064
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C7 H3 N O4)(C4 H4 N2)(C2 H6 O S)]'
_chemical_formula_moiety         'C13 H13 N3 Ni O5 S'
_chemical_formula_sum            'C13 H13 N3 Ni O5 S'
_chemical_formula_weight         382.03
_chemical_name_systematic
;<i>catena</i>-Poly[[(dimethyl
sulfoxide-\k<i>O</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.6447(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5631(7)
_cell_length_b                   7.0296(4)
_cell_length_c                   20.3710(13)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1512.54(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP (Bruker, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.000
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on measured indexed crystal faces;
<i>XPREP</i> (Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0274P)^2^+1.0377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                3549
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5288sup1.cif
_cod_data_source_block           I
_cod_database_code               2241676
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              40132
_shelx_res_checksum              22528
_cod_database_fobs_code 2241676