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_7046704
_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         'C56 H96 F24 O36 S8 Sm4, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H112 F24 O38 S8 Sm4'
_chemical_formula_weight         2803.41
_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                95.673(2)
_cell_angle_beta                 114.423(2)
_cell_angle_gamma                101.168(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0196(8)
_cell_length_b                   14.5677(8)
_cell_length_c                   15.4211(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      26.5519
_cell_measurement_theta_min      2.3694
_cell_volume                     2559.7(3)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86507
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.751
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         14501
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+3.7649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11012
_reflns_number_total             14501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02196a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7046702--7046705.cif.'
_cod_database_code               7046704
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              54550