Models for B12-Conjugated Radiopharmaceuticals. Cobaloxime Binding to New fac-[Re(CO)3(Me2Bipyridine)(amidine)]BF4 Complexes Having an Exposed Pyridyl Nitrogen.
Lewis, Nerissa A.; Marzilli, Patricia A.; Fronczek, Frank R.; Marzilli, Luigi G.; Inorganic chemistry 53 (2014) 11096–11107; doi:10.1021/ic5016675

data_4341232
_publ_section_title
;
 Models for B12-Conjugated Radiopharmaceuticals. Cobaloxime Binding to New
 fac-[Re(CO)3(Me2Bipyridine)(amidine)]BF4 Complexes Having an Exposed
 Pyridyl Nitrogen.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11096
_journal_page_last               11107
_journal_paper_doi               10.1021/ic5016675
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C26 H28 N6 O3 Re, B F4 '
_chemical_formula_sum            'C26 H28 B F4 N6 O3 Re'
_chemical_formula_weight         745.55
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_b                   26.195(3)
_cell_length_c                   12.5039(15)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.56
_cell_volume                     2733.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_full        25.10
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_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    4.514
_exptl_absorpt_correction_T_max  0.7734
_exptl_absorpt_correction_T_min  0.5706
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+3.8966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7203
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5016675_si_003.cif
_cod_data_source_block           Nerissa7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341231--4341234.cif.
;
_cod_original_cell_volume        2733.2(5)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               4341232