Hybrid molecular-inorganic materials: a heterometallic [Ni4Tb] complex grafted on superparamagnetic iron oxide nanoparticles
Rosado Piquer, L.; Jiménez Romero, E.; Lan, Y.; Wernsdorfer, W.; Aromí, G.; Sañudo, E. C.; Inorganic Chemistry Frontiers 4 (2017) 595–; doi:10.1039/C6QI00468G

data_4349591
_publ_section_title
;
 Hybrid molecular-inorganic materials: a heterometallic [Ni4Tb] complex
 grafted on superparamagnetic iron oxide nanoparticles
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              595
_journal_paper_doi               10.1039/C6QI00468G
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety
'(C97.50 H145 Cl4 La N5 Ni4 O30), 4(H2 O), 3(C H4 O)'
_chemical_formula_sum            'C100.5 H147 Cl4 La N5 Ni4 O30'
_chemical_formula_weight         2400.52
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-31 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.150(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.432(3)
_cell_length_b                   33.212(5)
_cell_length_c                   21.126(3)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.20
_cell_volume                     12977(3)
_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        APEXII_SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67136
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        22.748
_diffrn_reflns_theta_max         22.748
_diffrn_reflns_theta_min         1.314
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         17185
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1351P)^2^+65.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11956
_reflns_number_total             17185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00468g2.cif
_cod_data_source_block           701lr044_0m
_cod_original_cell_volume        12976(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C100.50 H147 Cl4 La N5 Ni4 O30'
_cod_database_code               4349591
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.903
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              22804
_shelx_hkl_checksum              69738