Synthesis, structure and oxidation of new ytterbium(II) bis(phenolate) compounds and their catalytic activity towards epsilon-caprolactone.
Delbridge, Ewan E.; Dugah, Divine T.; Nelson, Chassidy R.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2007) 143–153; doi:10.1039/b613409b

data_7004906
_publ_section_title
;
 Synthesis, structure and oxidation of new ytterbium(II) bis(phenolate)
 compounds and their catalytic activity towards epsilon-caprolactone.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              143
_journal_page_last               153
_journal_paper_doi               10.1039/b613409b
_journal_year                    2007
_chemical_formula_moiety         'C39 H62 F3 N2 O6 Yb, C4 H10 O2'
_chemical_formula_sum            'C43 H72 F3 N2 O8 S Yb'
_chemical_formula_weight         1007.15
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.1100(10)
_cell_length_b                   14.063(2)
_cell_length_c                   31.033(4)
_cell_measurement_reflns_used    6616
_cell_measurement_temperature    170
_cell_measurement_theta_max      33.38
_cell_measurement_theta_min      2.34
_cell_volume                     4848.6(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            27152
_diffrn_reflns_theta_full        32.2
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         2.379
_refine_diff_density_min         -2.578
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.007(14)
_refine_ls_goodness_of_fit_all   1.318
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          .013
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) + .001F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_ref         .093
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         12.776
_reflns_Friedel_coverage         .850
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                14028
_reflns_number_total             15915
_reflns_threshold_expression     'I > 2.00 sig(I )'
_cod_data_source_file            b613409b.txt
_cod_data_source_block           edbb
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C43 H72 F3 N2 O8 S1 Yb1'
_cod_database_code               7004906