Synthesis and molecular structure of piperazidine-bridged bis(phenolate) samarium(ii) complex and its reactivity to carbodiimides.
Du, Zhu; Zhang, Yong; Yao, Yingming; Shen, Qi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7639–7644; doi:10.1039/c1dt10081e

data_7016043
_publ_section_title
;
 Synthesis and molecular structure of piperazidine-bridged
 bis(phenolate) samarium(ii) complex and its reactivity to
 carbodiimides.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7639
_journal_page_last               7644
_journal_paper_doi               10.1039/c1dt10081e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C69 H102 N6 O4 Sm2, 5.5(C4 H8 O)'
_chemical_formula_sum            'C91 H146 N6 O9.5 Sm2'
_chemical_formula_weight         1776.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.820(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8914(16)
_cell_length_b                   14.8306(15)
_cell_length_c                   41.133(5)
_cell_measurement_reflns_used    30721
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9019.9(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            62228
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         16663
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+80.0861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                12146
_reflns_number_total             16663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10081e.txt
_cod_data_source_block           4
_cod_original_cell_volume        9019.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C91 H146 N6 O9.50 Sm2'
_cod_database_code               7016043