Investigating the Complexation of the Pb(2+)/Bi(3+) Pair with Dipicolinate Cyclen Ligands.
Lima, Luís M P; Beyler, Maryline; Delgado, Rita; Platas-Iglesias, Carlos; Tripier, Raphaël; Inorganic chemistry 54 (2015) 7045–7057; doi:10.1021/acs.inorgchem.5b01079

data_4343563
_publ_section_title
;
 Investigating the Complexation of the Pb(2+)/Bi(3+) Pair with
 Dipicolinate Cyclen Ligands.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7045
_journal_page_last               7057
_journal_paper_doi               10.1021/acs.inorgchem.5b01079
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
        C26 H34 N6 O4 2+, (I -)2, 3(H2 O)
;
_chemical_formula_sum            'C26 H40 I2 N6 O7'
_chemical_formula_weight         802.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-10T18:49:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.503(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5519(3)
_cell_length_b                   18.4030(4)
_cell_length_c                   14.2774(4)
_cell_measurement_reflns_used    10498
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.6203
_cell_measurement_theta_min      2.917
_cell_volume                     3162.11(14)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1980-2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.035654272
_diffrn_orient_matrix_UB_12      -0.028582362
_diffrn_orient_matrix_UB_13      0.0234380235
_diffrn_orient_matrix_UB_21      0.0439638946
_diffrn_orient_matrix_UB_22      0.0252629328
_diffrn_orient_matrix_UB_23      0.0169163532
_diffrn_orient_matrix_UB_31      -0.0164695812
_diffrn_orient_matrix_UB_32      0.0056087501
_diffrn_orient_matrix_UB_33      0.0430866628
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27739
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.04
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin blade // (1 0 0)'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                5426
_reflns_number_total             7851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01079_si_002.cif
_cod_data_source_block           zl16-3-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343563--4343564.cif.
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4343563