Synthesis, Characterization, and Structures of Indium In(DTPA-BA2) and Yttrium Y(DTPA-BA2)(CH3OH) Complexes (BA = Benzylamine): Models for 111In- and 90Y-Labeled DTPA-Biomolecule Conjugates
Wen-Yuan Hsieh; Shuang Liu; Inorganic Chemistry 43 (2004) 6006–6014; doi:10.1021/ic049973g

data_4311636
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Synthesis, Characterization, and Structures of Indium In(DTPA-BA2) and
 Yttrium Y(DTPA-BA2)(CH3OH) Complexes (BA = Benzylamine): Models for
 111In- and 90Y-Labeled DTPA-Biomolecule Conjugates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6006
_journal_page_last               6014
_journal_paper_doi               10.1021/ic049973g
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C29 H38 N5 O9 Y1,C1 H4 O1'
_chemical_formula_sum            'C30 H42 N5 O10 Y'
_chemical_formula_weight         721.60
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             21-10-03
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4880(2)
_cell_length_b                   30.0779(8)
_cell_length_c                   10.8938(3)
_cell_measurement_reflns_used    19826
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3348.02(14)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19826
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.5811
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997
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_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1504
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_exptl_crystal_size_mid          0.35
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_refine_diff_density_max         0.53
_refine_diff_density_min         -0.93
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                6053
_reflns_number_total             7944
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic049973gsi20040105_093637.cif
_cod_data_source_block           SL014
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3348.01(14)
_cod_original_formula_sum        'C30 H42 N5 O10 Y1'
_cod_database_code               4311636