A highly stable l-alanine-based mono(aquated) Mn(ii) complex as a T1-weighted MRI contrast agent
Khannam, Mahmuda; Weyhermüller, Thomas; Goswami, Upashi; Mukherjee, Chandan; Dalton Trans.  (2017) –; doi:10.1039/C7DT02282D

data_7043828
_publ_section_title
;
 A highly stable l-alanine-based mono(aquated) Mn(ii) complex as a
 T1-weighted MRI contrast agent
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02282D
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C34 H34 Mn2 N6 O15, 4(H2 O), 2(Li)'
_chemical_formula_sum            'C34 H42 Li2 Mn2 N6 O19'
_chemical_formula_weight         962.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                71.613(7)
_cell_angle_beta                 73.658(6)
_cell_angle_gamma                79.514(6)
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_cell_measurement_reflns_used    16354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      3.023
_cell_volume                     2051.6(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_theta_min         3.023
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.702
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
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_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.056(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
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_refine_ls_number_restraints     27
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_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.3518P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.274
_reflns_Friedel_fraction_full    0.312
_reflns_Friedel_fraction_max     0.262
_reflns_number_gt                9683
_reflns_number_total             11501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02282d2.cif
_cod_data_source_block           MK396mn_TW_P1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 
;
_cod_database_code               7043828
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              2261