<i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II) bis(tetrafluoridoborate)
Bentiss, Fouad; Capet, Frédéric; Lagrenée, Michel; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) m1052–m1053; doi:10.1107/S1600536811026420

data_2231060
_publ_section_title
;
 <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           DN2703
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1052
_journal_page_last               m1053
_journal_paper_doi               10.1107/S1600536811026420
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C12 H8 N4 S)2 (H2 O)2] (B F4)2'
_chemical_formula_moiety         'C24 H20 N8 Ni O2 S2 2+, 2(B F4 -)'
_chemical_formula_sum            'C24 H20 B2 F8 N8 Ni O2 S2'
_chemical_formula_weight         748.93
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II)
bis(tetrafluoridoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.455(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8164(15)
_cell_length_b                   11.0126(13)
_cell_length_c                   13.2333(16)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.67
_cell_volume                     1544.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28021
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0302P)^2^+1.3259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2729
_reflns_number_total             3120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2703.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231060
_cod_database_fobs_code          2231060