Triaqua[2-(2-pyridylmethyleneamino)ethanesulfonato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]nickel(II) perchlorate monohydrate
Jia-Ming Li; Yi-Min Jiang; Chao-Zhu Li; Shu-Hua Zhang; Acta Crystallographica Section E 63 (2007) m447–m449; doi:10.1107/S1600536806055929

data_2212117
_publ_section_title
;Triaqua[2-(2-pyridylmethyleneamino)ethanesulfonato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]nickel(II)
 perchlorate monohydrate
;
_journal_coeditor_code           CV2165
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m447
_journal_page_last               m449
_journal_paper_doi               10.1107/S1600536806055929
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C8 H9 N2 O3 S) (H2 O)3)] Cl O4, H2 O'
_chemical_formula_moiety         'C8 H15 N2 Ni O6 S, Cl O4, H2 O'
_chemical_formula_sum            'C8 H17 Cl N2 Ni O11 S'
_chemical_formula_weight         443.46
_chemical_name_systematic
;
Triaqua[2-(2-pyridylmethylene)aminoethanesulfonato-\k^3^N,N',O]nickel(II)
perchlorate monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.818(2)
_cell_length_b                   15.019(4)
_cell_length_c                   28.156(7)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.45
_cell_volume                     3306.0(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14207
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0511P)^2^+3.2755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2616
_reflns_number_total             3253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2165.cif
_cod_data_source_block           I
_cod_original_cell_volume        3305.7(15)
_cod_database_code               2212117
_cod_database_fobs_code          2212117