New structural topologies in 4f-metal cluster chemistry from vertex-sharing butterfly units: {LnIII7} complexes exhibiting slow magnetization relaxation and ligand-centred emissions
Mazarakioti, Eleni C.; Cunha-Silva, Luís; Bekiari, Vlasoula; Escuer, Albert; Stamatatos, Theocharis C.; RSC Advances 5 (2015) 92534–92538; doi:10.1039/C5RA20454B

data_1540410
_publ_section_title
;
 New structural topologies in 4f-metal cluster chemistry from
 vertex-sharing butterfly units: {LnIII7} complexes exhibiting slow
 magnetization relaxation and ligand-centred emissions
;
_journal_issue                   112
_journal_name_full               'RSC Advances'
_journal_page_first              92534
_journal_page_last               92538
_journal_paper_doi               10.1039/C5RA20454B
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C136 H104 Gd7 N10 O24, C6 H16 N'
_chemical_formula_sum            'C142 H120 Gd7 N11 O24'
_chemical_formula_weight         3465.23
_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_creation_date             '29 September 2015'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2015-10-01 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.288(4)
_cell_angle_beta                 103.085(5)
_cell_angle_gamma                105.827(4)
_cell_formula_units_Z            2
_cell_length_a                   15.5132(16)
_cell_length_b                   20.762(2)
_cell_length_c                   24.831(3)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.61
_cell_volume                     6977.1(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            121671
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.678
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       plate
_exptl_crystal_F_000             3378
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         23766
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0490P)^2^+115.2167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18630
_reflns_number_total             23766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20454b2.cif
_cod_data_source_block           em355aSQZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        6977.1(13)
_cod_database_code               1540410
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.824
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              64468