Sm(iii) Complexation with amino acids. Crystal structures of [Sm2(Pro)6(H2O)6](ClO4)6and [Sm(Asp)(H2O)4]Cl2
Torres, Julia; Kremer, Carlos; Kremer, Eduardo; Pardo, Helena; Suescun, Leopoldo; Mombrú, Álvaro; Domínguez, Sixto; Mederos, Alfredo; Herbst-Irmer, Regine; Arrieta, Juan M.; J. Chem. Soc., Dalton Trans.  (2002) 4035–; doi:10.1039/B204095F

data_7702822
_publ_section_title
;
 Sm(iii) Complexation with amino acids. Crystal structures of
 [Sm2(Pro)6(H2O)6](ClO4)6and [Sm(Asp)(H2O)4]Cl2
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4035
_journal_paper_doi               10.1039/B204095F
_journal_year                    2002
_chemical_formula_sum            'C30 H54 Cl6 N6 O42 Sm2'
_chemical_formula_weight         1684.19
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.34(2)
_cell_angle_beta                 100.73(2)
_cell_angle_gamma                109.62(2)
_cell_formula_units_Z            1
_cell_length_a                   13.052(4)
_cell_length_b                   13.725(3)
_cell_length_c                   9.929(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      15.12
_cell_volume                     1475.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1993'
_computing_data_collection       'MSC/AFC Diffractometer Software, 1993'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1993'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1995)'
_computing_publication_material  'PLATON98 (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7942
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MSC/AFC Diffractometer Control, V(5:1:0)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.067(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                6071
_reflns_number_total             6771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204095f.txt
_cod_data_source_block           compound_1
_cod_original_cell_volume        1475.6(7)
_cod_database_code               7702822