New series of mononuclear lanthanide single molecule magnets based on sandwich-type germanomolybdates [Ln(GeMo11O39)2]13- (Ln = ErIII, GdIII, DyIII or TbIII)
Jin, Zhanbin; Bai, Jie; Wei, Tingting; Li, Fengyan; Song, Chunli; Luo, Xinze; Xu, Lin; New J. Chem. 41 (2017) 13490–13494; doi:10.1039/C7NJ02104F

data_7056676
_publ_section_title
;
 New series of mononuclear lanthanide single molecule magnets based on
 sandwich-type germanomolybdates [Ln(GeMo11O39)2]13- (Ln = ErIII, GdIII,
 DyIII or TbIII)
;
_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13490
_journal_page_last               13494
_journal_paper_doi               10.1039/C7NJ02104F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C32 H113 Er Ge2 Mo22 N8 O100'
_chemical_formula_weight         4633.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.168(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1184(6)
_cell_length_b                   12.6369(5)
_cell_length_c                   32.3036(12)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1761
_cell_measurement_theta_min      2.8269
_cell_volume                     5324.2(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20044
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93987
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4434
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.295(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         12711
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      13.932
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                11203
_reflns_number_total             12711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02104f2.cif
_cod_data_source_block           1_sq
_cod_database_code               7056676
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.364
_shelxl_version_number           2014-3
_shelx_res_checksum              76263
_shelx_fab_checksum              32043