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_4325886
_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 H32 N8 O6 Zn2, C4 H10 O, 4(C F3 O3 S)'
_chemical_formula_sum            'C29 H42 F12 N8 O19 S4 Zn2'
_chemical_formula_weight         1293.69
_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                101.348(7)
_cell_angle_beta                 113.591(5)
_cell_angle_gamma                98.629(7)
_cell_formula_units_Z            2
_cell_length_a                   13.5655(13)
_cell_length_b                   14.274(3)
_cell_length_c                   14.2890(15)
_cell_measurement_reflns_used    6685
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.35
_cell_measurement_theta_min      2.33
_cell_volume                     2404.1(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44299
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0515P)^2^+1.4186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                8230
_reflns_number_total             8953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200670w_si_002_7.cif
_cod_data_source_block           djh458_Complex7
_cod_original_cell_volume        2404.2(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325886