Tetrakis-μ-<small>L</small>-alanine-κ^8^<i>O</i>:<i>O</i>'-bis[tetraaquaterbium(III)] hexaperchlorate
Mohamed, Musa E.; Chopra, Deepak; Venugopal, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Acta Crystallographica Section E 66 (2010) m193–m194; doi:10.1107/S1600536810002448

data_2224933
_publ_section_title
;Tetrakis-\m-<small>L</small>-alanine-\k^8^<i>O</i>:<i>O</i>'-bis[tetraaquaterbium(III)]
 hexaperchlorate
;
_journal_coeditor_code           CV2689
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m193
_journal_page_last               m194
_journal_paper_doi               10.1107/S1600536810002448
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Tb2 (C3 H7 N O2)4 (H2 O)8] (Cl O4)6'
_chemical_formula_moiety         'C12 H44 N4 O16 Tb2 6+, 6(Cl O4 -)'
_chemical_formula_sum            'C12 H44 Cl6 N4 O40 Tb2'
_chemical_formula_weight         1415.05
_chemical_name_systematic
;
Tetrakis-\m-L-alanine-\k^8^<i>O</i>:<i>O</i>'-bis[tetraaquaterbium(III)]
hexaperchlorate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_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                79.345(2)
_cell_angle_beta                 65.390(3)
_cell_angle_gamma                67.658(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7703(3)
_cell_length_b                   10.7766(2)
_cell_length_c                   11.3521(3)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.7
_cell_volume                     1107.44(6)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur2 CCD'
_diffrn_measurement_method       '\w and 2\q'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.422
_refine_diff_density_min         -2.569
_refine_ls_abs_structure_details 'Flack (1983), 770 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8505
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0814P)^2^+0.8066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                8128
_reflns_number_total             8505
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2689.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1107.44(5)
_cod_database_code               2224933
_cod_database_fobs_code          2224933