Protonation and coordination properties towards Zn(II), Cd(II) and Hg(II) of a phenanthroline-containing macrocycle with an ethylamino pendant arm.
Bazzicalupi, Carla; Bencini, Andrea; Berni, Emanuela; Bianchi, Antonio; Borsari, Lucia; Giorgi, Claudia; Valtancoli, Barbara; Lodeiro, Carlos; Lima, João Carlos; Parola, A. Jorge; Pina, Fernando; Dalton transactions (Cambridge, England : 2003)  (2004) 591–597; doi:10.1039/b315608g

data_7013865
_publ_section_title
;
 Protonation and coordination properties towards Zn(II), Cd(II) and
 Hg(II) of a phenanthroline-containing macrocycle with an ethylamino
 pendant arm.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              591
_journal_page_last               597
_journal_paper_doi               10.1039/b315608g
_journal_year                    2004
_chemical_formula_moiety
;
(C18 H21 Br Hg N5 +1), (Cl O4 1-)
;
_chemical_formula_sum            'C18 H21 Br Cl Hg N5 O4'
_chemical_formula_weight         687.35
_chemical_name_systematic
;
?
;
_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                 96.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.315(5)
_cell_length_b                   23.272(5)
_cell_length_c                   11.1590(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      10
_cell_volume                     2145.3(14)
_computing_cell_refinement       'XSCANS Brucker'
_computing_data_collection       'XSCANS Brucker'
_computing_data_reduction        'XSCANS Brucker'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'P4 Siemens'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3540
_diffrn_reflns_theta_full        59.90
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         3.80
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.511
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.421
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0504P)^2^+7.8958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2038
_reflns_number_total             2682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315608g.txt
_cod_data_source_block           '[HgL1Br]ClO4'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7013865