Metal Ion-Controlled Self-Assembly Using Pyrimidine Hydrazone Molecular Strands with Terminal Hydroxymethyl Groups: A Comparison of Pb(II) and Zn(II) Complexes
Daniel J. Hutchinson; Lyall R. Hanton; Stephen C. Moratti; Inorganic Chemistry 50 (2011) 7637–7649; doi:10.1021/ic200670w

data_4325882
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@Chemistry.otago.ac.nz
_publ_section_title
;
 Metal Ion-Controlled Self-Assembly Using Pyrimidine Hydrazone Molecular
 Strands with Terminal Hydroxymethyl Groups: A Comparison of Pb(II) and
 Zn(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7637
_journal_page_last               7649
_journal_paper_doi               10.1021/ic200670w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C21 H26 Cl4 N8 O19 Pb2'
_chemical_formula_sum            'C21 H26 Cl4 N8 O19 Pb2'
_chemical_formula_weight         1250.68
_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                84.705(9)
_cell_angle_beta                 80.236(11)
_cell_angle_gamma                78.353(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1759(18)
_cell_length_b                   11.974(2)
_cell_length_c                   16.043(3)
_cell_measurement_reflns_used    8393
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      37.63
_cell_measurement_theta_min      2.29
_cell_volume                     1698.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30902
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.309
_exptl_absorpt_correction_T_max  0.4860
_exptl_absorpt_correction_T_min  0.2417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+3.2122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                5992
_reflns_number_total             6292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200670w_si_002_3.cif
_cod_data_source_block           dh92_Complex3
_cod_database_code               4325882