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_4101828
_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         'C23 H14 Br N3 O4 Zn'
_chemical_formula_sum            'C23 H14 Br N3 O4 Zn'
_chemical_formula_weight         541.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_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                 93.202(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6151(11)
_cell_length_b                   15.6480(10)
_cell_length_c                   18.163(3)
_cell_measurement_reflns_used    16768
_cell_measurement_temperature    100(2)
_cell_volume                     3296.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1957
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20209
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.7607
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_density_diffrn    0.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.954
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0011(8)
_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   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2873
_reflns_number_gt                2926
_reflns_number_total             5768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909519e_si_007.cif
_cod_data_source_block           16
_cod_original_cell_volume        3296.0(6)
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               4101828