Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)nickel(II) dihydrate
Purdy, Andrew P.; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) m18–m19; doi:10.1107/S1600536813032169

data_2239092
_publ_section_title
;
 Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-\k^2^<i>N</i>^3^,<i>O</i>)nickel(II)
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m18
_journal_page_last               m19
_journal_paper_doi               10.1107/S1600536813032169
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C6 H9 N2 O3 S)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C12 H22 N4 Ni O8 S2, 2(H2 O)'
_chemical_formula_sum            'C12 H26 N4 Ni O10 S2'
_chemical_formula_weight         509.20
_chemical_name_systematic
'Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-\k^2^<i>N</i>^3^,<i>O</i>)nickel(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 111.303(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6037(2)
_cell_length_b                   16.8934(4)
_cell_length_c                   8.6574(3)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5000
_cell_measurement_theta_min      5.2253
_cell_volume                     1036.08(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2126
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.84
_diffrn_reflns_theta_min         5.24
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.535
_refine_ls_extinction_coef       0.0090(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0411P)^2^+2.2827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2062
_reflns_number_total             2126
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2177sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1036.08(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2239092
_cod_database_fobs_code          2239092