Gadolinium Nicotinate Clusters as Potential MRI Contrast Agents
Lin, Wenbin; Lin, Xinping; Zhang, Qiongqiong; Chen, Jiahe; Kong, Xiang-Jian; Long, La-Sheng; Wang, Cheng; RSC Adv.  (2014) –; doi:10.1039/C4RA07853E

data_7218951
_publ_section_title
;
 Gadolinium Nicotinate Clusters as Potential MRI Contrast Agents
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07853E
_journal_year                    2014
_chemical_formula_moiety         'C36 H32 Gd2 N6 O16'
_chemical_formula_sum            'C36 H32 Gd2 N6 O16'
_chemical_formula_weight         1119.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2014-07-19 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.476(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6007(4)
_cell_length_b                   11.5481(5)
_cell_length_c                   17.5905(8)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0430
_cell_measurement_theta_min      3.5390
_cell_volume                     1948.44(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -71.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4978  -37.0000  -90.0000 86

  2 omega   -8.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4978  -99.0000 -150.0000 35

  3 omega  -58.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7321  -37.0000   60.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0213134000
_diffrn_orient_matrix_UB_12      0.0559081000
_diffrn_orient_matrix_UB_13      0.0124153000
_diffrn_orient_matrix_UB_21      0.0519796000
_diffrn_orient_matrix_UB_22      -0.0251349000
_diffrn_orient_matrix_UB_23      0.0247549000
_diffrn_orient_matrix_UB_31      0.0482698000
_diffrn_orient_matrix_UB_32      0.0023845000
_diffrn_orient_matrix_UB_33      -0.0293446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2987
_reflns_number_total             3413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07853e2.cif
_cod_data_source_block           compound-1
_cod_original_cell_volume        1948.45(15)
_cod_database_code               7218951
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C18(H18), C11(H11), C4(H4), C9(H9), C10(H10), C15(H15),
 C6(H6), C16(H16), C17(H17), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'