Efficient Liver Targeting by Polyvalent Display of a Compact Ligand for the Asialoglycoprotein Receptor.
Sanhueza, Carlos A.; Baksh, Michael M.; Thuma, Benjamin; Roy, Marc D.; Dutta, Sanjay; Préville, Cathy; Chrunyk, Boris A.; Beaumont, Kevin; Dullea, Robert; Ammirati, Mark; Liu, Shenping; Gebhard, David; Finley, James E.; Salatto, Christopher T.; King-Ahmad, Amanda; Stock, Ingrid; Atkinson, Karen; Reidich, Benjamin; Lin, Wen; Kumar, Rajesh; Tu, Meihua; Menhaji-Klotz, Elnaz; Price, David A.; Liras, Spiros; Finn, M. G.; Mascitti, Vincent; Journal of the American Chemical Society 139 (2017) 3528–3536; doi:10.1021/jacs.6b12964

data_4125449
_publ_section_title
;
 Efficient Liver Targeting by Polyvalent Display of a Compact Ligand for
 the Asialoglycoprotein Receptor.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3528
_journal_page_last               3536
_journal_paper_doi               10.1021/jacs.6b12964
_journal_volume                  139
_journal_year                    2017
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; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5748(9)
_cell_length_b                   5.6465(4)
_cell_length_c                   21.2806(16)
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.73
_cell_measurement_theta_min      3.54
_cell_volume                     1498.23(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       6
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_diffrn_reflns_number            8050
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_diffrn_reflns_theta_max         68.30
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.476
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1188P)^2^+0.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                4076
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b12964_si_002.cif
_cod_data_source_block           z092
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4125449.cif.

2020-10-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         391.12
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C15 H12 Br1.50 N0.50 O4.50'
_cod_database_code               4125449