#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200272
loop_
_publ_author_name
'Guido J. Reiß'
_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       ω
_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/[σ²(Fo²)+(0.024P)²+2.400P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0546
_reflns_number_gt                1915
_reflns_number_total             2144
_reflns_threshold_expression     I>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1 -.20077(4) .01103(3) .11756(3) .01494(12) Uani d D 1 . . Re
O11 -.0126(6) .0851(5) .1384(6) .0300(16) Uani d D 1 . . O
O12 -.2359(8) -.0391(6) -.0079(5) .0344(17) Uani d D 1 . . O
O13 -.3903(6) .0726(5) .1345(5) .0314(17) Uani d D 1 . . O
O14 -.1616(10) -.0821(5) .2080(6) .0445(19) Uani d D 1 . . O
Re2 .68415(4) .33973(3) .30242(3) .01796(12) Uani d D 1 . . Re
O21 .6969(8) .4628(4) .2740(5) .0263(14) Uani d D 1 . . O
O22 .4764(7) .2929(6) .2399(6) .0394(18) Uani d D 1 . . O
O23 .8524(8) .2752(6) .2632(7) .051(2) Uani d D 1 . . O
O24 .7069(12) .3271(6) .4376(4) .052(2) Uani d D 1 . . O
Re3 .71932(4) .05861(3) .43981(3) .02164(13) Uani d D 1 . . Re
O31 .5472(7) .1067(5) .3419(5) .0312(16) Uani d D 1 . . O
O32 .7422(10) .1266(6) .5541(5) .048(2) Uani d D 1 . . O
O33 .6747(11) -.0609(4) .4663(7) .050(2) Uani d D 1 . . O
O34 .9187(8) .0641(8) .3974(7) .056(3) Uani d D 1 . . O
Nd1 .31883(5) .13703(3) .17381(3) .01229(13) Uani d D 1 . . Nd
O1W .1077(7) .2751(5) .1112(6) .0315(16) Uani d D 1 . . O
O2W .4051(10) .2280(6) .0250(7) .0430(19) Uani d D 1 . . O
O3W .1900(7) .1751(6) .3297(5) .0304(16) Uani d D 1 . . O
H1W .146(4) .336(2) .104(11) .064(18) Uiso d D 1 . . H
H2W -.0136(15) .270(3) .096(11) .064(18) Uiso d D 1 . . H
H3W .419(16) .200(3) -.036(4) .064(18) Uiso d D 1 . . H
H4W .399(16) .2936(10) .020(5) .064(18) Uiso d D 1 . . H
H5W .242(10) .157(9) .3970(19) .064(18) Uiso d D 1 . . H
H6W .087(10) .208(9) .327(3) .064(18) Uiso d D 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O14 Re1 O13 . . 107.6(4)
O14 Re1 O11 . . 108.8(4)
O13 Re1 O11 . . 112.1(3)
O14 Re1 O12 . . 108.0(4)
O13 Re1 O12 . . 110.9(3)
O11 Re1 O12 . . 109.3(3)
Re1 O11 Nd1 . . 160.1(4)
Re1 O12 Nd1 . 3 168.7(4)
Re1 O13 Nd1 . 1_455 170.4(4)
O23 Re2 O24 . . 109.5(4)
O23 Re2 O22 . . 109.3(4)
O24 Re2 O22 . . 108.1(4)
O23 Re2 O21 . . 111.0(4)
O24 Re2 O21 . . 108.3(4)
O22 Re2 O21 . . 110.6(3)
Re2 O21 Nd1 . 2_655 150.1(4)
Re2 O22 Nd1 . . 142.5(4)
O32 Re3 O34 . . 108.7(5)
O32 Re3 O33 . . 109.4(4)
O34 Re3 O33 . . 109.3(5)
O32 Re3 O31 . . 109.5(4)
O34 Re3 O31 . . 108.9(4)
O33 Re3 O31 . . 111.0(4)
Re3 O31 Nd1 . . 164.5(4)
O3W Nd1 O31 . . 69.6(2)
O3W Nd1 O12 . 3 137.9(2)
O31 Nd1 O12 . 3 130.8(2)
O3W Nd1 O21 . 2_645 86.0(2)
O31 Nd1 O21 . 2_645 70.8(2)
O12 Nd1 O21 3 2_645 72.4(2)
O3W Nd1 O1W . . 76.3(2)
O31 Nd1 O1W . . 132.9(2)
O12 Nd1 O1W 3 . 96.3(2)
O21 Nd1 O1W 2_645 . 138.5(2)
O3W Nd1 O2W . . 137.5(3)
O31 Nd1 O2W . . 120.2(2)
O12 Nd1 O2W 3 . 70.5(3)
O21 Nd1 O2W 2_645 . 136.3(2)
O1W Nd1 O2W . . 68.3(2)
O3W Nd1 O22 . . 77.8(3)
O31 Nd1 O22 . . 70.1(2)
O12 Nd1 O22 3 . 139.8(2)
O21 Nd1 O22 2_645 . 140.7(2)
O1W Nd1 O22 . . 71.7(2)
O2W Nd1 O22 . . 69.4(3)
O3W Nd1 O13 . 1_655 139.0(2)
O31 Nd1 O13 . 1_655 69.4(2)
O12 Nd1 O13 3 1_655 72.7(2)
O21 Nd1 O13 2_645 1_655 79.4(2)
O1W Nd1 O13 . 1_655 136.5(2)
O2W Nd1 O13 . 1_655 68.3(2)
O22 Nd1 O13 . 1_655 89.7(2)
O3W Nd1 O11 . . 69.7(2)
O31 Nd1 O11 . . 125.1(2)
O12 Nd1 O11 3 . 69.2(2)
O21 Nd1 O11 2_645 . 71.1(2)
O1W Nd1 O11 . . 67.6(2)
O2W Nd1 O11 . . 114.7(2)
O22 Nd1 O11 . . 132.5(2)
O13 Nd1 O11 1_655 . 137.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 O11 . 1.715(5) ?
Re1 O12 . 1.717(5) ?
Re1 O13 . 1.715(5) ?
Re1 O14 . 1.704(5) ?
Re2 O21 . 1.728(5) ?
Re2 O22 . 1.718(5) ?
Re2 O23 . 1.712(5) ?
Re2 O24 . 1.716(5) ?
Re3 O31 . 1.725(5) ?
Re3 O32 . 1.713(6) ?
Re3 O33 . 1.716(5) ?
Re3 O34 . 1.713(5) ?
Nd1 O11 . 2.543(4) y
Nd1 O22 . 2.494(6) y
Nd1 O31 . 2.479(5) y
Nd1 O1W . 2.484(6) y
Nd1 O2W . 2.486(7) y
Nd1 O3W . 2.470(6) y
Nd1 O12 3 2.476(5) y
Nd1 O21 2_645 2.483(5) y
Nd1 O13 1_655 2.520(4) y
O12 Nd1 3 2.476(5) ?
O13 Nd1 1_455 2.520(4) ?
O21 Nd1 2_655 2.483(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O33 2_655 .900(10) 2.27(6) 3.073(11) 148(10) y
O1W H2W O32 4_465 .900(10) 2.29(3) 3.009(10) 137(3) y
O2W H4W O33 2_655 .900(10) 2.08(3) 2.954(10) 163(6) y
O3W H5W O33 3_656 .900(10) 2.17(5) 3.024(11) 158(12) y
O3W H6W O23 1_455 .900(10) 1.99(3) 2.851(9) 159(4) y
