Lead complexation by novel phenanthroline-containing macrocycles †
Bazzicalupi, Carla; Bencini, Andrea; Fusi, Vieri; Giorgi, Claudia; Paoletti, Piero; Valtancoli, Barbara; Journal of the Chemical Society, Dalton Transactions  (1999) 393–; doi:10.1039/a806800c

data_7027100
_publ_section_title
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 Lead complexation by novel phenanthroline-containing
 macrocycles&#x200A;&#x2020;
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              393
_journal_paper_doi               10.1039/a806800c
_journal_year                    1999
_chemical_formula_moiety
;
(Pb 2+)2,(C18 H21 N6)2,(Br-)3,Pb2+,C18 H21 N6,(Br-)2,Br-,(H2O)5
;
_chemical_formula_structural
;
(Pb)3 (C18 H21 N6)3 (Br)6 (H2O)5
;
_chemical_formula_sum            'C54 H73 Br6 N15 O5 Pb3'
_chemical_formula_weight         2113.30
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                74.230(5)
_cell_angle_beta                 79.330(5)
_cell_angle_gamma                83.720(5)
_cell_formula_units_Z            2
_cell_length_a                   11.260(5)
_cell_length_b                   14.250(5)
_cell_length_c                   21.475(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      6
_cell_volume                     3252(2)
_computing_cell_refinement       'CAD4 Enraf-Nonius'
_computing_data_collection       'CAD4 Enraf-Nonius'
_computing_data_reduction        'CAD4 Enraf-Nonius'
_computing_molecular_graphics    'ORTEP (Johnson,1971)'
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993), PARST93 (Nardelli,1993)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson metod'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11701
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.56
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.488
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_obs          0.0621
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+23.8540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1499
_refine_ls_wR_factor_obs         0.1216
_reflns_number_observed          7145
_reflns_number_total             11370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806800csup1.cif
_cod_data_source_block           (PbL1Br)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+23.8540P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+23.8540P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3252.4(20)
_cod_database_code               7027100