<i>catena</i>-Poly[[aquanickel(II)]-μ-pyridine-2,6-dicarboxylato-[aquanickel(II)]-μ-2,5-di-4-pyridyl-1,3,4-thiadiazole]
Zhang, Xin-Yan; Acta Crystallographica Section E 65 (2009) m497–; doi:10.1107/S1600536809012628

data_2221757
_publ_section_title
<i>catena</i>-Poly[[aquanickel(II)]-\m-pyridine-2,6-dicarboxylato-[aquanickel(II)]-\m-2,5-di-4-pyridyl-1,3,4-thiadiazole]
_journal_coeditor_code           LH2797
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m497
_journal_paper_doi               10.1107/S1600536809012628
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (C7 H3 N O4)2 (C12 H8 N4 S) (H2 O)2]'
_chemical_formula_moiety         'C26 H16 N6 Ni2 O9 S, H2 O'
_chemical_formula_sum            'C26 H18 N6 Ni2 O10 S'
_chemical_formula_weight         723.94
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquanickel(II)]-\m-pyridine-2,6-
dicarboxylato-[aquanickel(II)]-\m-2,5-di-4-pyridyl-1,3,4-thiadiazole]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.652(2)
_cell_angle_beta                 100.629(2)
_cell_angle_gamma                108.077(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2998(12)
_cell_length_b                   10.0819(15)
_cell_length_c                   17.318(3)
_cell_measurement_reflns_used    4735
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.28
_cell_volume                     1330.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9932
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.28
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.7989
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0901P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                3249
_reflns_number_total             4735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2797.cif
_cod_data_source_block           I
_cod_original_cell_volume        1330.6(3)
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               2221757
_cod_database_fobs_code          2221757