Di-μ-azido-κ^4^<i>N</i>:<i>N</i>-bis{aqua[2-(2-pyridylmethylideneamino)ethanesulfonato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]nickel(II)} dihydrate
Jia-Ming Li; Yi-Min Jiang; Yan-Fei Wang; Da-Wen Liang; Acta Crystallographica Section E 61 (2005) m2160–m2162; doi:10.1107/S1600536805030874

data_2206860
_publ_section_title
;Di-\m-azido-\k^4^<i>N</i>:<i>N</i>-bis{aqua[2-(2-pyridylmethylideneamino)ethanesulfonato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]nickel(II)}
 dihydrate
;
_journal_coeditor_code           BR6217
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2160
_journal_page_last               m2162
_journal_paper_doi               10.1107/S1600536805030874
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni2 (C8 H9 N2 O3 S)2 (N3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C16 H22 N10 Ni2 O8 S2, 2H2 O'
_chemical_formula_sum            'C16 H26 N10 Ni2 O10 S2'
_chemical_formula_weight         700.01
_chemical_name_systematic
;
Di-\m-azido-\k^4^N:N-bis{aqua[2-(2-pyridylmethylideneamino)ethanesulfonate-
\k^3^N,N',O]nickel(II)} dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6693(17)
_cell_length_b                   10.4272(8)
_cell_length_c                   17.1803(15)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0012
_cell_volume                     2629.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19894
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.9453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5108
_reflns_number_total             6040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206860
_cod_database_fobs_code          2206860