Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O<sub>2</sub>.
Xémard, Mathieu; Cordier, Marie; Louyriac, Elisa; Maron, Laurent; Clavaguéra, Carine; Nocton, Grégory; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9226–9230; doi:10.1039/c8dt02196a

data_7046703
_publ_section_title
;
 Small molecule activation with divalent samarium triflate: a synergistic
 effort to cleave O<sub>2</sub>.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9226
_journal_page_last               9230
_journal_paper_doi               10.1039/c8dt02196a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H80 F24 O40 S8 Sm4'
_chemical_formula_sum            'C50 H80 F24 O40 S8 Sm4'
_chemical_formula_weight         2635.02
_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_method           SHELXL-2018/3
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.254(2)
_cell_angle_beta                 84.907(2)
_cell_angle_gamma                65.760(1)
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_cell_length_b                   12.7821(4)
_cell_length_c                   15.8869(5)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      31.8639
_cell_measurement_theta_min      2.1889
_cell_volume                     2209.59(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         27.876
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_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10503
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.4658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9476
_reflns_number_total             10503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02196a2.cif
_cod_data_source_block           2thf
_cod_depositor_comments
'Adding full bibliography for 7046702--7046705.cif.'
_cod_database_code               7046703
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              63764