<i>catena</i>-Poly[[[diaqua(tetramethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
Schmidt, Guntram; Merzweiler, Kurt; Acta Crystallographica Section E 69 (2013) m197–; doi:10.1107/S1600536813006557

data_2237726
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua(tetramethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           WM2722
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m197
_journal_paper_doi               10.1107/S1600536813006557
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (S O4) (C6 H16 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C6 H20 N2 Ni O6 S, H2 O'
_chemical_formula_sum            'C6 H22 N2 Ni O7 S'
_chemical_formula_weight         325.03
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaqua(tetramethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
monohydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   21.108(4)
_cell_length_b                   9.9335(19)
_cell_length_c                   6.3879(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.2
_cell_volume                     1339.4(5)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10054
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(IPDS; Stoe & Cie, 1999)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.310
_refine_ls_abs_structure_details 'Flack (1983), 1167 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2291
_reflns_number_total             2585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2722.cif
_cod_data_source_block           I
_cod_database_code               2237726
_cod_database_fobs_code          2237726