Aqua{2-[(<i>E</i>)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) ethanol solvate
Shu-Hua Zhang; Yi-Min Jiang; L. Zheng; Kai-Bei Yu; Acta Crystallographica Section E 61 (2005) m446–m448; doi:10.1107/S1600536805003119

data_2205304
_publ_section_title
;Aqua{2-[(<i>E</i>)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 ethanol solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m446
_journal_page_last               m448
_journal_paper_doi               10.1107/S1600536805003119
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni (C9 H9 Br2 N O4 S) (C8 H8 N2) (H2 O)], C2 H6 O'
_chemical_formula_moiety         'C21 H17 Br2 N3 Ni O5 S, C2 H6 O'
_chemical_formula_sum            'C23 H23 Br2 N3 Ni O6 S'
_chemical_formula_weight         688.03
_chemical_name_systematic
;
Aqua{2-[(E)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-
\k^3^O,N,O'}(1,10-phenanthroline-\k^2^N,N')nickel(II) ethanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 113.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.725(4)
_cell_length_b                   19.623(4)
_cell_length_c                   15.647(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.14
_cell_measurement_theta_min      2.80
_cell_volume                     5259.6(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5341
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        1.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.615
_refine_ls_extinction_coef       0.00032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0406P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2204
_reflns_number_total             4776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6357.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205304
_cod_database_fobs_code          2205304