Hybrid organic-inorganic mononuclear Lanthanoid Single Ion Magnets
Cañón-Mancisidor, Walter; Zapata-Lizama, Matias; Hermosilla-Ibáñez, Patricio; Cruz, Carlos; Venegas-Yazigi, Diego; Minguez Espallargas, Guillermo; Chemical Communications  (2019) –; doi:10.1039/C9CC07868A

data_7124546
_publ_section_title
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 Hybrid organic-inorganic mononuclear Lanthanoid Single Ion Magnets
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07868A
_journal_year                    2019
_chemical_formula_moiety         '(C16 H36 N)3 [(C24H16N4)Gd [HPW11O39)](H2O)'
_chemical_formula_sum            'C72 H127 Gd N7 O40 P W11'
_chemical_formula_weight         3941.26
_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-2017/1
_audit_update_record
;
2019-09-04 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6346(19)
_cell_length_b                   15.5653(13)
_cell_length_c                   28.567(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      40.759
_cell_measurement_theta_min      4.402
_cell_volume                     10426.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            86733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.984
_diffrn_reflns_theta_min         1.493
_exptl_absorpt_coefficient_mu    12.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             7272
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.358
_exptl_transmission_factor_min   0.173
_refine_diff_density_max         2.876
_refine_diff_density_min         -3.663
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         23380
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1064P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13025
_reflns_number_total             25140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07868a2.cif
_cod_data_source_block           WC-MZ30_Gd
_cod_original_cell_volume        10426.1(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7124546
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              78291