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_4349590
_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         '[C98 H128 Cl4 N5 Ni4 O23 Tb], 8(C H4 O)'
_chemical_formula_sum            'C106 H160 Cl4 N5 Ni4 O31 Tb'
_chemical_formula_weight         2535.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_audit_update_record
;
2016-10-31 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.982(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3895(7)
_cell_length_b                   33.1075(12)
_cell_length_c                   21.0870(8)
_cell_measurement_reflns_used    7547
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.18
_cell_volume                     12796.0(8)
_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        APEXII_SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60016
_diffrn_reflns_theta_full        22.26
_diffrn_reflns_theta_max         22.26
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   APEXII-SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         16145
_refine_ls_number_restraints     969
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1321P)^2^+51.1989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                10609
_reflns_number_total             16145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00468g2.cif
_cod_data_source_block           630lr022_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4349590