Hexaaqua[μ-di-μ-oxo-bis(hydroxodioxoiodate)]dieuropium(III) bis(perchlorate) dihydrate
Andreas Fischer; Acta Crystallographica Section E 61 (2005) i262–i264; doi:10.1107/S1600536805035737

data_2207546
_publ_section_title
;
 Hexaaqua[\m-di-\m-oxo-bis(hydroxodioxoiodate)]dieuropium(III)
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           HB6301
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i262
_journal_page_last               i264
_journal_paper_doi               10.1107/S1600536805035737
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Eu2 (H2 I2 O10) (H2 O)6] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'Eu H7 I O8, Cl O4, H2 O'
_chemical_formula_sum            'Cl Eu H9 I O13'
_chemical_formula_weight         531.38
_chemical_name_systematic
;
hexaaqua[\m-di-\m-oxo-bis(hydroxodioxoiodate)]dieuropium(III)
bis(perchlorate) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.584(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8602(4)
_cell_length_b                   7.1828(3)
_cell_length_c                   13.7933(5)
_cell_measurement_reflns_used    17576
_cell_measurement_temperature    299
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      4.11
_cell_volume                     1054.05(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  'maXus (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' AgK\a'
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17576
_diffrn_reflns_theta_full        23.62
_diffrn_reflns_theta_max         23.62
_diffrn_reflns_theta_min         4.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^+3.015P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                2723
_reflns_number_total             3211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6301.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207546
_cod_database_fobs_code          2207546