Crystal structure of bis(dimethylammonium) hexaaquanickel(II) bis(sulfate) dihydrate
Held, Peter; Acta Crystallographica Section E 70 (2014) 403–405; doi:10.1107/S160053681402234X

data_2240101
_publ_section_title
;
 Crystal structure of bis(dimethylammonium) hexaaquanickel(II)
 bis(sulfate) dihydrate
;
_journal_coeditor_code           WM5074
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              403
_journal_page_last               405
_journal_paper_doi               10.1107/S160053681402234X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C2 H8 N)2 [Ni (H2 O)6] (S O4)2, 2H2 O'
_chemical_formula_moiety
'2(C2 H8 N+), H12 Ni O6 2+, 2(O4 S 2-), 2(H2 O)'
_chemical_formula_sum            'C4 H32 N2 Ni O16 S2'
_chemical_formula_weight         487.13
_chemical_name_systematic
;
Bis(dimethylammonium) hexaaquanickel(II) bis(sulfate) dihydrate
;
_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            4
_cell_length_a                   8.9363(6)
_cell_length_b                   13.2370(8)
_cell_length_c                   16.4810(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      10.05
_cell_measurement_theta_min      5.51
_cell_volume                     1949.5(2)
_computing_cell_refinement
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1998)
;
_computing_data_collection
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1998)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2011)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and puplCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       /w2/q
_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  0.1071
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.9346
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.412
_refine_ls_extinction_coef       0.0267(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0578P)^2^+0.0324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                962
_reflns_number_total             1719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5074sup1.cf
_cod_data_source_block           I
_cod_database_code               2240101
_cod_database_fobs_code          2240101