Seven coordinate Co(ii) and six coordinate Ni(ii) complexes of an aromatic macrocyclic triamide ligand as paraCEST agents for MRI.
Pradhan, Rabindra N.; Chakraborty, Subhayan; Bharti, Pratibha; Kumar, Janesh; Ghosh, Arindam; Singh, Akhilesh K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8899–8910; doi:10.1039/c9dt00747d

data_7049989
_publ_section_title
;
 Seven coordinate Co(ii) and six coordinate Ni(ii) complexes of an
 aromatic macrocyclic triamide ligand as paraCEST agents for MRI.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8899
_journal_page_last               8910
_journal_paper_doi               10.1039/c9dt00747d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C34 H54 Cl4 N14 Ni2 O6.5'
_chemical_formula_weight         1022.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc218bg4
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-13 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                65.327(3)
_cell_angle_beta                 71.425(3)
_cell_angle_gamma                78.726(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1550(9)
_cell_length_b                   14.4670(11)
_cell_length_c                   16.4988(12)
_cell_measurement_reflns_used    94838
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.138
_cell_volume                     2287.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            94838
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.116
_exptl_crystal_colour            Bluish
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1064
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+4.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9464
_reflns_number_total             11286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00747d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7049988--7049989.cif.'
_cod_original_formula_sum        'C34 H54 Cl4 N14 Ni2 O6.50'
_cod_database_code               7049989
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58836