Water Soluble Molecular Switches of Fluorescence Based on the NiIII/NiII Redox Change
Luigi Fabbrizzi; Maurizio Licchelli; Stefano Mascheroni; Antonio Poggi; Donatella Sacchi; Michele Zema; Inorganic Chemistry 41 (2002) 6129–6136; doi:10.1021/ic025826b

data_4318864
_publ_section_title
;
 Water Soluble Molecular Switches of Fluorescence Based on the NiIII/NiII
 Redox Change
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6129
_journal_page_last               6136
_journal_paper_doi               10.1021/ic025826b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C20 H36 Cl2 N4 Ni1 O11'
_chemical_formula_sum            'C20 H36 Cl2 N4 Ni O11'
_chemical_formula_weight         638.14
_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                 95.001(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.548(4)
_cell_length_b                   21.255(9)
_cell_length_c                   15.257(8)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.12
_cell_measurement_theta_min      8.91
_cell_volume                     2761(2)
_computing_cell_refinement       'FEBO system (local program)'
_computing_data_collection       'FEBO system (local program)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW 1100'
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16381
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Plilips & Mathews, 1968'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                4380
_reflns_number_total             8018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025826b.cif
_cod_data_source_block           sacc3
_cod_original_cell_volume        2762(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318864