Stabilization of molecular lanthanide polysulfides by bulky scorpionate ligands.
Kühling, Marcel; McDonald, Robert; Liebing, Phil; Hilfert, Liane; Ferguson, Michael J.; Takats, Josef; Edelmann, Frank T.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10118–10121; doi:10.1039/c6dt01439a

data_7039140
_publ_section_title
;
 Stabilization of molecular lanthanide polysulfides by bulky scorpionate
 ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10118
_journal_page_last               10121
_journal_paper_doi               10.1039/c6dt01439a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C63 H107 B2 N14 Sm, C5 H12'
_chemical_formula_sum            'C68 H119 B2 N14 Sm'
_chemical_formula_weight         1304.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    9915
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.80
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_cell_volume                     7128.9(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32295
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_min  0.8463
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_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0439
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+1.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7570
_reflns_number_total             8673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01439a2.cif
_cod_data_source_block           tak1422
_cod_depositor_comments
'Adding full bibliography for 7039139--7039141.cif.'
_cod_database_code               7039140
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.813
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_shelx_res_checksum              63945
_solvent_exptl_crystal_recrystallization_method pentane