Diaquasulfato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) dihydrate
Maria Enriqueta Díaz de Vivar; Sergio Baggio; Ricardo Baggio; Acta Crystallographica Section E 62 (2006) m986–m988; doi:10.1107/S1600536806011640

data_2208799
_publ_section_title
;
 Diaquasulfato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) dihydrate
;
_journal_coeditor_code           BT2030
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m986
_journal_page_last               m988
_journal_paper_doi               10.1107/S1600536806011640
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (S O4) (C18 H12 N6) (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C18 H16 N6 Ni O6 S, 2H2 O'
_chemical_formula_sum            'C18 H20 N6 Ni O8 S'
_chemical_formula_weight         539.17
_chemical_name_systematic
;
Diaquasulfato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) dihydrate
;
_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                85.513(3)
_cell_angle_beta                 75.529(3)
_cell_angle_gamma                76.129(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6338(15)
_cell_length_b                   11.681(2)
_cell_length_c                   12.420(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     1040.9(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
;
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material
'SHELXTL-NT (Bruker, 2000) and PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w/2\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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                3405
_reflns_number_total             4438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2208799