Aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')[2,4,6-tris(4-sulfonatophenylamino)-1,3,5-triazin-1-ium-κ<i>O</i>]nickel(II) dihydrate
Yun-Fang Yu; Yong-Qin Wei; Ke-Chen Wu; Acta Crystallographica Section E 63 (2007) m2119–m2119; doi:10.1107/S1600536807033223

data_2214783
_publ_section_title
;Aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')[2,4,6-tris(4-sulfonatophenylamino)-1,3,5-triazin-1-ium-\k<i>O</i>]nickel(II)
 dihydrate
;
_journal_coeditor_code           LH2447
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2119
_journal_page_last               m2119
_journal_paper_doi               10.1107/S1600536807033223
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C21 H16 N6 O9 S3) (C12 H8 N2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C45 H34 N10 Ni O10 S3, 2H2 O1'
_chemical_formula_sum            'C45 H38 N10 Ni O12 S3'
_chemical_formula_weight         1065.74
_chemical_name_systematic
;
Aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N'</i>)[2,4,6-\
tris(4-sulfonatophenylamino)-1,3,5-triazin-1-ium-\k<i>O</i>]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                76.134(7)
_cell_angle_beta                 84.875(10)
_cell_angle_gamma                75.718(6)
_cell_formula_units_Z            2
_cell_length_a                   8.256(2)
_cell_length_b                   11.684(3)
_cell_length_c                   24.086(7)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2112
_cell_volume                     2184.9(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Rigaku Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0496
_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       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17176
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku Corporation, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0466
_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^)+(0.042P)^2^+1.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                7634
_reflns_number_total             9893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2447.cif
_cod_data_source_block           I
_cod_original_cell_volume        2185.0(10)
_cod_database_code               2214783
_cod_database_fobs_code          2214783