Tertiary Building Units: Synthesis, Structure, and Porosity of a Metal-Organic Dendrimer Framework (MODF-1)
Hee K. Chae; Mohamed Eddaoudi; Jaheon Kim; Sheila I. Hauck; John F. Hartwig; Michael O'Keeffe; Omar M. Yaghi; Journal of the American Chemical Society 123 (2001) 11482–11483; doi:10.1021/ja011692+

data_4115784
_publ_contact_author_address
;
Department of Chemistry
University of Michigan
930 N. University Ave.
Ann Arbor, MI 48109-1055
;
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Tertiary Building Units: Synthesis, Structure, and Porosity of a
 Metal-Organic Dendrimer Framework (MODF-1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11482
_journal_page_last               11483
_journal_paper_doi               10.1021/ja011692+
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C78 H117.5 N8.5 O38 Zn4'
_chemical_formula_weight         2043.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   20.3300(9)
_cell_length_b                   23.1692(11)
_cell_length_c                   32.0081(15)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.17
_cell_volume                     15076.8(12)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            148042
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  .91447
_exptl_absorpt_correction_T_min  .66131
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            grren
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_description       needle
_exptl_crystal_F_000             4276
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         25776
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          3.592
_refine_ls_shift/su_mean         0.410
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                15936
_reflns_number_total             25776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0116922B.cif
_cod_data_source_block           zntta
_cod_original_formula_sum        'C78 H117.5  N8.5  O38 Zn4'
_cod_database_code               4115784