Biodegradable therapeutic MOFs for the delivery of bioactive molecules
Miller, Stuart R.; Heurtaux, Daniela; Baati, Tarek; Horcajada, Patricia; Grenèche, Jean-Marc; Serre, Christian; Chemical Communications 46 (2010) 4526–4528; doi:10.1039/c001181a

data_7111592
_publ_section_title
;
 Biodegradable therapeutic MOFs for the delivery of bioactive molecules
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4526
_journal_page_last               4528
_journal_paper_doi               10.1039/c001181a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C32 H23 Fe3 N5 O13 '
_chemical_formula_sum            'C32 H23 Fe3 N5 O13'
_chemical_formula_weight         853.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-01-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.479(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.064(2)
_cell_length_b                   21.464(4)
_cell_length_c                   19.613(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.24
_cell_volume                     3929.1(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean -
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2721
_diffrn_reflns_av_sigmaI/netI    0.4520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1710.93
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0085(9)
_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   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.3275
_reflns_number_gt                2737
_reflns_number_total             11168
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C001181Asup1.cif
_cod_data_source_block           BioMIL-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H23 Fe3 N5 O13 '
_cod_database_code               7111592