Nickel(ii) complexes of N-CH2CF3 cyclam derivatives as contrast agents for (19)F magnetic resonance imaging.
Blahut, Jan; Hermann, Petr; Gálisová, Andrea; Herynek, Vít; Císařová, Ivana; Tošner, Zdeněk; Kotek, Jan; Dalton transactions (Cambridge, England : 2003) 45 (2015) 474–478; doi:10.1039/c5dt04138d

data_7037351
_publ_section_title
;
 Nickel(ii) complexes of N-CH2CF3 cyclam derivatives as contrast agents
 for (19)F magnetic resonance imaging.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              474
_journal_page_last               478
_journal_paper_doi               10.1039/c5dt04138d
_journal_volume                  45
_journal_year                    2015
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C16 H36 F6 N4 O6 P2, 4(Br), 0.5 (H2 O)'
_chemical_formula_sum            'C16 H37 Br4 F6 N4 O6.5 P2'
_chemical_formula_weight         885.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.4460(10)
_cell_angle_beta                 88.8250(10)
_cell_angle_gamma                80.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3372(2)
_cell_length_b                   11.5789(3)
_cell_length_c                   17.6946(4)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.31
_cell_volume                     1479.96(7)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22437
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.5970
_exptl_absorpt_correction_T_min  0.3170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
electronic maxima pointing to disordered solvate molecule, squeezed off
;
_refine_diff_density_max         0.538
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.5397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                5621
_reflns_number_total             6780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04138d2.cif
_cod_data_source_block           tfe2te2p-sq
_cod_depositor_comments
'Adding full bibliography for 7037346--7037351.cif.'
_cod_original_cell_volume        1479.96(6)
_cod_original_formula_sum        'C16 H37 Br4 F6 N4 O6.50 P2'
_cod_database_code               7037351