Tetra-μ-<small>L</small>-isoleucine-bis[tetraaquasamarium(III)] hexaperchlorate
Jinping Wang; Chunji Niu; Ninghai Hu; Jiazuan Ni; Acta Crystallographica Section E 60 (2004) m32–m34; doi:10.1107/S1600536803027557

data_2203067
_publ_section_title
;
 Tetra-\m-<small>L</small>-isoleucine-bis[tetraaquasamarium(III)]
 hexaperchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m32
_journal_page_last               m34
_journal_paper_doi               10.1107/S1600536803027557
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sm2 (C6 H13 N O2)4 (H2 O)8] (Cl O4)6'
_chemical_formula_moiety         'C24 H68 N4 O16 Sm2 6+, 6Cl O4 1-'
_chemical_formula_sum            'C24 H68 Cl6 N4 O40 Sm2'
_chemical_formula_weight         1566.22
_chemical_name_systematic
;
Tetra-\m-alpha-isoleucine-bis[tetraaquasamarium(III)] hexaperchlorate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.682(3)
_cell_length_b                   10.3815(19)
_cell_length_c                   15.177(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.82
_cell_measurement_theta_min      5.22
_cell_volume                     2957.6(14)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 Software'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL9
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6875
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.030
_refine_ls_abs_structure_details 'Flack (1983), XXXX Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3009
_reflns_number_total             3400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2957.7(14)
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2203067
_cod_database_fobs_code          2203067