Tetra-μ-α-alanine-bis[tetraaquagadolinium(III)] hexaperchlorate
Jinping Wang; Ninghai Hu; Kuiyue Yang; Haiyuan Zhang; Chunji Niu; Acta Crystallographica Section C 59 (2003) m52–m54; doi:10.1107/S0108270102022734

data_2013233
_publ_section_title
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 Tetra-\m-\a-alanine-bis[tetraaquagadolinium(III)] hexaperchlorate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m52
_journal_page_last               m54
_journal_paper_doi               10.1107/S0108270102022734
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Gd2 (C3 H7 N1 O2)4 (H2 O1)8] (Cl1 O4)6'
_chemical_formula_moiety         'C12 H44 Gd2 N4 O16 6+, 6Cl1 O4 1-'
_chemical_formula_sum            'C12 H44 Cl6 Gd2 N4 O40'
_chemical_formula_weight         1411.71
_chemical_name_systematic
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Tetra-\m-\a-alanine-bis[tetraaquagadolinium(III)] hexaperchlorate
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_space_group_IT_number           2
_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                78.420(18)
_cell_angle_beta                 64.689(16)
_cell_angle_gamma                65.696(16)
_cell_formula_units_Z            1
_cell_length_a                   11.057(2)
_cell_length_b                   11.0584(18)
_cell_length_c                   11.339(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.16
_cell_measurement_theta_min      4.74
_cell_volume                     1141.8(5)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 Software'
_computing_molecular_graphics    'please provide'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5251
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'Sheldrick, 1983'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.056
_refine_ls_extinction_coef       0.0187(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+3.0801P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3879
_reflns_number_total             4367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1183.cif
_cod_data_source_block           I
_cod_depositor_comments
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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        1141.7(4)
_cod_database_code               2013233
_cod_database_fobs_code          2013233