Bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ^2^<i>O</i>,<i>O</i>')nickel(II) 2.5-hydrate
Iskenderov, Turganbay; Acta Crystallographica Section E 69 (2013) m347–m348; doi:10.1107/S1600536813014219

data_2238025
_publ_section_title
;
 Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
 2.5-hydrate
;
_journal_coeditor_code           SJ5321
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m347
_journal_page_last               m348
_journal_paper_doi               10.1107/S1600536813014219
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (S O4) (C10 H8 N2)2], 2.5H2 O'
_chemical_formula_moiety         'C20 H16 N4 Ni O4 S, 2.5(H2 O)'
_chemical_formula_sum            'C20 H21 N4 Ni O6.5 S'
_chemical_formula_weight         512.18
_chemical_name_systematic
'Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k^2^<i>O</i>,<i>O</i>')nickel(II) 2.5-hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.42(3)
_cell_angle_beta                 101.97(3)
_cell_angle_gamma                98.56(3)
_cell_formula_units_Z            2
_cell_length_a                   10.045(2)
_cell_length_b                   10.393(2)
_cell_length_c                   11.028(2)
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.95
_cell_volume                     1091.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.696
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0784P)^2^+0.7731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                2527
_reflns_number_total             3021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5321.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C20 H21 N4 Ni1 O6.5 S1'
_cod_database_code               2238025
_cod_database_fobs_code          2238025