Metal-Organic Frameworks Based on Trigonal Prismatic Building Blocks and the New "acs" Topology
Andrea C. Sudik; Adrien P. Côté; Omar M. Yaghi; Inorganic Chemistry 44 (2005) 2998–3000; doi:10.1021/ic050064g

data_1100723
_publ_contact_author_address
; 

department of chemistry 

university of michigan 

930 n. university ave. 

ann arbor, mi 48109-1055 

united states of america 

;
_publ_contact_author_email       oyaghi@umich.edu
_publ_contact_author_name        'professor omar m. yaghi'
_publ_section_title
;

Metal-Organic Frameworks Based on Trigonal Prismatic Building Blocks and

the New "acs" Topology

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2998
_journal_page_last               3000
_journal_paper_doi               10.1021/ic050064g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40.5 H18 Fe3 N3 O16'
_chemical_formula_weight         970.13
_chemical_name_common            'C40.50 H18 Fe3 N3 O16'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.010(4)
_cell_length_b                   13.010(4)
_cell_length_c                   14.874(9)
_cell_measurement_reflns_used    828
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.23
_cell_volume                     2180.3(16)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  '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     0.71073
_diffrn_reflns_av_R_equivalents  0.2551
_diffrn_reflns_av_sigmaI/netI    0.1806
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6065
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         946
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0275P)^2^+0.9999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                543
_reflns_number_total             946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050064gsi20050115_040515_1.cif
_cod_data_source_block           MOF-236
_cod_original_formula_sum        'C40.50 H18 Fe3 N3 O16'
_cod_database_code               1100723