Selective Surface and Near-Surface Modification of a Noncatenated, Catalytically Active Metal-Organic Framework Material Based on Mn(salen) Struts
Abraham M. Shultz; Omar K. Farha; Debashis Adhikari; Amy A. Sarjeant; Joseph T. Hupp; SonBinh T. Nguyen; Inorganic Chemistry 50 (2011) 3174–3176; doi:10.1021/ic101952y

data_4324835
_publ_contact_author             'SonBinh T. Nguyen, Joseph T. Hupp'
_publ_contact_author_email
'stn@northwestern.edu, j-hupp@northwestern.edu'
_publ_section_title
;
 Selective Surface and Near-Surface Modification of a Noncatenated,
 Catalytically Active Metal-Organic Framework Material Based on Mn(salen)
 Struts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3174
_journal_page_last               3176
_journal_paper_doi               10.1021/ic101952y
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C72 H62 Cl Mn N3 O10 Zn2, 26(C3 H7 N O)'
_chemical_formula_sum            'C150 H244 Cl Mn N29 O36 Zn2'
_chemical_formula_weight         3250.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2'
_symmetry_space_group_name_H-M   'P 2 2 2'
_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            1
_cell_length_a                   11.1996(15)
_cell_length_b                   15.786(2)
_cell_length_c                   26.213(4)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.15
_cell_measurement_theta_min      4.84
_cell_volume                     4634.4(11)
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2190
_diffrn_reflns_av_sigmaI/netI    0.4384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10357
_diffrn_reflns_theta_full        53.67
_diffrn_reflns_theta_max         53.67
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.455498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      0
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1737
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.486
_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   0.34(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     609
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.2611
_refine_ls_R_factor_gt           0.1386
_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^)+(0.1690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3131
_refine_ls_wR_factor_ref         0.3740
_reflns_number_gt                1157
_reflns_number_total             4845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101952y_si_002.cif
_cod_data_source_block           MnSO-MOF
_cod_original_cell_volume        4634.2(11)
_cod_database_code               4324835