Low-Level Self-Assembly of Open Framework Based on Three Different Polyhedra: Metal-Organic Analogue of Face-Centered Cubic Dodecaboride
Hyungphil Chun; Journal of the American Chemical Society 130 (2008) 800–801; doi:10.1021/ja0776778

data_4107330
_publ_contact_author
;
 Prof. Dr. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 1271 Sa-1 dong, Ansan 426-791
 Republic of Korea
;
_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
;
 Low-Level Self-Assembly of Open Framework Based on Three Different
 Polyhedra: Metal-Organic Analogue of Face-Centered Cubic Dodecaboride
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              800
_journal_page_last               801
_journal_paper_doi               10.1021/ja0776778
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '[Zn4(mip)4(dabco)(OH2)2]'
_chemical_formula_sum            'C42 H40 N2 O18 Zn4'
_chemical_formula_weight         1122.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   39.938(6)
_cell_length_b                   39.938(6)
_cell_length_c                   39.938(6)
_cell_measurement_temperature    173(2)
_cell_volume                     63703(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            78065
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_description       'cut octahedron'
_exptl_crystal_F_000             13680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.258
_refine_diff_density_min         -2.791
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+478.8544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                2449
_reflns_number_total             2774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0776778-file004.cif
_cod_data_source_block           1
_cod_original_cell_volume        63705(15)
_cod_database_code               4107330