Bifunctional chelates optimized for molecular MRI.
Wiener, Erik C.; Abadjian, Marie-Caline; Sengar, Raghvendra; Vander Elst, Luce; Van Niekerk, Christoffel; Grotjahn, Douglas B.; Leung, Po Yee; Schulte, Christie; Moore, Curtis E.; Rheingold, Arnold L.; Inorganic chemistry 53 (2014) 6554–6568; doi:10.1021/ic500085g

data_4339951
_publ_section_title
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 Bifunctional chelates optimized for molecular MRI.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6554
_journal_page_last               6568
_journal_paper_doi               10.1021/ic500085g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C26 H45 F3 N7 Na O11 S'
_chemical_formula_weight         743.74
_chemical_name_systematic
; 
 ? 
;
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_cell_volume                     7109(3)
_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'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        50.00
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_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         0.949
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1815
_refine_ls_number_reflns         13239
_refine_ls_number_restraints     1253
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0986
_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^)+(0.2547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2850
_reflns_number_gt                11947
_reflns_number_total             13239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500085g_si_003.cif
_cod_data_source_block           4b-ester-NaTfO
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4339951--4339952.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4339951