Triaquatris[tetraoxorhenato(VII)]neodymium(III)
Guido J. Reiß; Acta Crystallographica Section E 57 (2001) i35–i37; doi:10.1107/S1600536801006869

data_2200272
_publ_section_title
;
 Triaquatris[tetraoxorhenato(VII)]neodymium(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i35
_journal_page_last               i37
_journal_paper_doi               10.1107/S1600536801006869
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Nd1 (Re1 O4)3 (H2 O1)3'
_chemical_formula_moiety         'Nd1 (Re1 O4)3 (H2 O1)3'
_chemical_formula_sum            'H6 Nd O15 Re3'
_chemical_formula_weight         948.89
_chemical_name_systematic
;
Triaquatris[tetraoxorhenio(VII)]neodymium(III)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 102.90(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.550(2)
_cell_length_b                   13.660(3)
_cell_length_c                   12.850(3)
_cell_measurement_reflns_used
'5000 quasi centered reflections automatically selected from the dataset'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.77
_cell_volume                     1291.8(6)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 50
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0681
_diffrn_reflns_av_sigmaI/netI    .0472
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6587
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_number
;
a maximum of 50 per image
;
_exptl_absorpt_coefficient_mu    32.045
_exptl_absorpt_correction_T_max  .6803
_exptl_absorpt_correction_T_min  .0258
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.299
_refine_ls_extinction_coef       .00057(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    restr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .0293
_refine_ls_R_factor_gt           .0238
_refine_ls_shift/su_max          .188
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.024P)^2^+2.400P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0546
_reflns_number_gt                1915
_reflns_number_total             2144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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        1291.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200272
_cod_database_fobs_code          2200272