Crystal structure of diaquatris(1-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)(sulfato-κ<i>O</i>)nickel(II)
Holczbauer, Tamas; Domjan, Attila; Fodor, Csaba; Acta Crystallographica Section E 72 (2016) 374–377; doi:10.1107/S2056989016002863

data_2241574
_publ_section_title
;
 Crystal structure of
 diaquatris(1-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(sulfato-\k<i>O</i>)nickel(II)
;
_journal_coeditor_code           LH5802
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              374
_journal_page_last               377
_journal_paper_doi               10.1107/S2056989016002863
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (S O4) (C5 H8 N2)3 (H2 O)2]'
_chemical_formula_moiety         'C15 H28 N6 Ni O6 S'
_chemical_formula_sum            'C15 H28 N6 Ni O6 S'
_chemical_formula_weight         478.97
_chemical_name_systematic
Diaquatris(1-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(sulfato-\k<i>O</i>)nickel(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 128.980(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0252(13)
_cell_length_b                   14.3481(15)
_cell_length_c                   15.3502(11)
_cell_measurement_reflns_used    24228
_cell_measurement_temperature    131(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.01
_cell_volume                     2058.9(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      131(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+2.7059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                4284
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5802sup1.cif
_cod_data_source_block           I
_cod_database_code               2241574
_cod_database_fobs_code          2241574
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              68373
_shelx_res_checksum              78813