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_7702823
_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            'C4 H14 Cl2 N O8 Sm'
_chemical_formula_weight         425.41
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 91.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1372(18)
_cell_length_b                   7.6379(15)
_cell_length_c                   9.2014(18)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      3.1
_cell_volume                     641.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4919
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  .5077
_exptl_absorpt_correction_T_min  .2520
_exptl_absorpt_correction_type   'Based on crystal shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             410
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.491
_refine_diff_density_min         -2.896
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.107(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2373
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204095f.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7702823