Synthesis, supramolecular structures and catalytic properties of nickel(II) 3-sulfobenzoate complexes with chelating amine ligands
Miao, Xiao-He; Zhu, Long-Guan; CrystEngComm 11 (2009) 2500–; doi:10.1039/b907453h

data_7201285
_publ_section_title
;
 Synthesis, supramolecular structures and catalytic properties of
 nickel(II) 3-sulfobenzoate complexes with chelating amine ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2500
_journal_paper_doi               10.1039/b907453h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C36 H24 N6 Ni, 2(C7 H5 O5 S), 9(H2 O), O'
_chemical_formula_sum            'C50 H54 N6 Ni O20 S2'
_chemical_formula_weight         1181.82
_chemical_name_systematic
;
?
;
_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                107.090(4)
_cell_angle_beta                 94.328(4)
_cell_angle_gamma                106.234(4)
_cell_formula_units_Z            2
_cell_length_a                   12.875(3)
_cell_length_b                   14.763(4)
_cell_length_c                   15.643(4)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.20
_cell_volume                     2688.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19953
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         9619
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+1.0359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                7498
_reflns_number_total             9619
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b907453h.txt
_cod_data_source_block           comp-3
_cod_database_code               7201285