Aquabis(1,10-phenanthroline)(4,4'-sulfonyldibenzoato)nickel(II) dihydrate
Wu, Hao-Han; Lian, Fen-Yan; Yuan, Da-Qiang; Hong, Mao-Chun; Acta Crystallographica Section E 63 (2007) m67–m69; doi:10.1107/S1600536806051701

data_2211781
_publ_section_title
;
 Aquabis(1,10-phenanthroline)(4,4'-sulfonyldibenzoato)nickel(II)
 dihydrate
;
_journal_coeditor_code           CV2154
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m67
_journal_page_last               m69
_journal_paper_doi               10.1107/S1600536806051701
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C14 H8 O6 S) (C12 H8 N2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C38 H26 N4 Ni O7 S, 2(H2 O)'
_chemical_formula_sum            'C38 H30 N4 Ni O9 S'
_chemical_formula_weight         777.43
_chemical_name_systematic
;
Aquabis(1,10-phenanthroline)(4,4'-sulfonyldibenzoato)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                105.894(4)
_cell_angle_beta                 105.091(4)
_cell_angle_gamma                91.836(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8457(10)
_cell_length_b                   12.4789(14)
_cell_length_c                   16.673(2)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.3932
_cell_volume                     1698.4(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       '\f? \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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13188
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.7922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0418P)^2^+0.8893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                5663
_reflns_number_total             7689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2154.cif
_cod_data_source_block           I
_cod_database_code               2211781
_cod_database_fobs_code          2211781