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_1100722
_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_moiety         '(C33 H15 Fe3 N3 O16), (Cl4 Fe), O'
_chemical_formula_sum            'C33 H15 Cl4 Fe4 N3 O17'
_chemical_formula_weight         1090.61
_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                   12.531(3)
_cell_length_b                   12.531(3)
_cell_length_c                   18.476(11)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.88
_cell_volume                     2512.5(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1441
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11323
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+5.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                1292
_reflns_number_total             1543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050064gsi20050115_040515_2.cif
_cod_data_source_block           MOF-235
_cod_original_cell_volume        2512.6(17)
_cod_original_sg_symbol_Hall     P-6c-2c
_cod_database_code               1100722