Nanoscale Metal-Organic Framework for Highly Effective Photodynamic Therapy of Resistant Head and Neck Cancer.
Lu, Kuangda; He, Chunbai; Lin, Wenbin; Journal of the American Chemical Society  (2014) 141119074725009–; doi:10.1021/ja508679h

data_4122968
_publ_section_title
;
 Nanoscale Metal-Organic Framework for Highly Effective Photodynamic
 Therapy of Resistant Head and Neck Cancer.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141119074725009
_journal_paper_doi               10.1021/ja508679h
_journal_year                    2014
_chemical_formula_sum            'C276 H160 N24 O32 Zn6 Zr6'
_chemical_formula_weight         5263.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
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_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            4
_cell_length_a                   38.758(2)
_cell_length_b                   38.758(2)
_cell_length_c                   38.758(2)
_cell_measurement_temperature    293(2)
_cell_volume                     58222(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.41328
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_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            81986
_diffrn_reflns_theta_full        13.00
_diffrn_reflns_theta_max         13.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.175
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      2.324
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                1875
_reflns_number_total             1987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508679h_si_001.cif
_cod_data_source_block           zrpor_t_sqz4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        58224(5)
_cod_database_code               4122968