Lateral Macrobicyclic Architectures: Toward New Lead(II) Sequestering Agents
David Esteban-Gómez; Raquel Ferreirós; Susana Fernández-Martínez; Fernando Avecilla; Carlos Platas-Iglesias; Andrés de Blas; Teresa Rodríguez-Blas; Inorganic Chemistry 44 (2005) 5428–5436; doi:10.1021/ic0482032

data_4309227
_publ_section_title
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Lateral Macrobicyclic Architectures: Toward New Lead(II) Sequestering
Agents
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5428
_journal_page_last               5436
_journal_paper_doi               10.1021/ic0482032
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C33 H42 N6 O7 Pb, N4 O12 Pb '
_chemical_formula_sum            'C33 H42 N10 O19 Pb2'
_chemical_formula_weight         1297.15
_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                86.731(2)
_cell_angle_beta                 87.133(2)
_cell_angle_gamma                81.359(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5331(10)
_cell_length_b                   13.8060(13)
_cell_length_c                   14.8650(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2131.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13184
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    7.976
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Scheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.134
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0377P)^2^+4.8724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5630
_reflns_number_total             9120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482032si20041220_011040_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4309227