Neodymium Diselenite Selenious Acid Dihydrate: Structure and Conformation of the Se~2~O~5~ Group
Miluvka Stancheva; Rosica Petrova; Josef Macíček; Acta Crystallographica Section C 54 (1998) 699–701; doi:10.1107/S0108270197019318

data_2007292
_publ_section_title
;
 Neodymium Diselenite Selenious Acid Dihydrate: Structure and
 Conformation of the Se~2~O~5~ Group
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              699
_journal_page_last               701
_journal_paper_doi               10.1107/S0108270197019318
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Nd2 (Se2 O5)3 , H2 Se O3 , 2H2 O'
_chemical_formula_sum            'H6 Nd2 O20 Se7'
_chemical_formula_weight         1167.25
_chemical_name_systematic
'Neodymium diselenite seleniousf acid dihydrate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.665(5)
_cell_length_b                   7.219(2)
_cell_length_c                   23.662(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      20.49
_cell_volume                     1821.8(10)
_computing_data_collection       'CAD-4 V5.0 (Enraf-Nonius, 1988)'
_computing_data_reduction        'DATARED (Vassilev, 1997; unpublished)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; Unpublished)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8562
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.722
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'De Titta G. T. 1985'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.229
_refine_ls_abs_structure_details 'Flack (1983) prameter = 0.022(14)'
_refine_ls_extinction_coef       0.00373(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                4057
_reflns_number_total             4380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ab1466.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P n a 2~1~'
_cod_original_formula_sum        'Nd2 Se7 O20 H6'
_cod_database_code               2007292