Control over Catenation in Metal-Organic Frameworks via Rational Design of the Organic Building Block
Omar K. Farha; Christos D. Malliakas; Mercouri G. Kanatzidis; Joseph T. Hupp; Journal of the American Chemical Society 132 (2010) 950–952; doi:10.1021/ja909519e

data_4101827
_publ_contact_author             'Joseph T. Hupp'
_publ_contact_author_email       j-hupp@northwestern.edu
_publ_section_title
;
 Control over Catenation in Metal-Organic Frameworks via Rational Design
 of the Organic Building Block
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              950
_journal_page_last               952
_journal_paper_doi               10.1021/ja909519e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C46 H30 N6 O8 Zn2'
_chemical_formula_sum            'C46 H30 N6 O8 Zn2'
_chemical_formula_weight         925.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 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            2
_cell_length_a                   15.674(2)
_cell_length_b                   18.118(2)
_cell_length_c                   11.5857(14)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100(2)
_cell_volume                     3290.1(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            59501
_diffrn_reflns_theta_full        13.99
_diffrn_reflns_theta_max         13.99
_diffrn_reflns_theta_min         5.93
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_process_details   'Ratio of minimum to maximum 0.687312'
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_platon_squeeze_details
;
;
_refine_diff_density_max         3.477
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1391
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3553
_refine_ls_wR_factor_ref         0.3832
_reflns_number_gt                7258
_reflns_number_total             9595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909519e_si_006.cif
_cod_data_source_block           15
_cod_original_cell_volume        3290.0(7)
_cod_database_code               4101827