Crystal structure of aqua-<i>trans</i>-bis-(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)nickel(II).
Liu, Chen; Felts, Ashley C.; Takahashi, Daisuke; Kinden, Wesley S.; Abboud, Khalil A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 777–779; doi:10.1107/S2056989017006090

data_2311376
_publ_section_title
;
 Crystal structure of aqua-<i>trans</i>-bis-(dimethyl
 sulfoxide-\k<i>O</i>)(pyridine-2,6-di-carboxyl-ato-\k<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)nickel(II).
;
_journal_coeditor_code           WM5380
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              777
_journal_page_last               779
_journal_paper_doi               10.1107/S2056989017006090
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C2 H6 O S)2 (H2 O)]'
_chemical_formula_moiety         'C11 H17 N Ni O7 S2'
_chemical_formula_sum            'C11 H17 N Ni O7 S2'
_chemical_formula_weight         398.08
_chemical_name_systematic
;Aqua-<i>trans</i>-bis(dimethyl
sulfoxide-\k<i>O</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.4577(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8767(5)
_cell_length_b                   11.4597(5)
_cell_length_c                   14.3166(7)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1569.10(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL-plus (Sheldrick, 2008)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0108
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18746
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         2.774
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       Block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0159
_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^)+(0.0225P)^2^+1.5829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                1907
_reflns_number_total             1936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5380sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1569.09(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311376
_shelx_estimated_absorpt_t_min   0.542
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              62212
_shelx_res_checksum              28123