#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009662.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_2009662
loop_
_publ_author_name
'Leppä-aho, J.'
_publ_section_title
;
 Nd₂(OH)₂(CrO₄)₂ and [Tb₂(CrO₄)₃(H₂O)₅].2H₂O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              663
_journal_page_last               666
_journal_paper_doi               10.1107/S0108270193010042
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Tb2 (Cr1 O4 )3 , 7H2 O1'
_chemical_formula_sum            'Cr3 H14 O19 Tb2'
_chemical_formula_weight         791.94
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Tables 2.2A and 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 128.020(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9218(9)
_cell_length_b                   18.950(2)
_cell_length_c                   13.142(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.65
_cell_measurement_theta_min      8.61
_cell_volume                     1554.2(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6996
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.171
_exptl_absorpt_correction_T_max  1.1979
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.38
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.147
_refine_diff_density_min         -3.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.374
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4777
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          4777
_reflns_number_total             6996
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1084.cif
_cod_data_source_block           ab1084_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1554.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H14 Cr3 O19 Tb2'
_cod_database_code               2009662
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tb1 .05903(5) .24369(2) .74647(3) .00238(3)
Tb2 .31728(5) .50187(2) 1.06392(3) .00229(3)
Cr1 -.1122(2) .35265(7) .92930(10) .00230(10)
Cr2 .4943(2) .64587(7) .94330(10) .00210(10)
Cr3 .1725(2) .45867(7) 1.27350(10) .00260(10)
O1 .0102(9) .4301(3) .9902(5) .0039(7)
O2 -.3659(8) .3730(4) .8605(5) .0042(7)
O3 -.0906(9) .3223(4) .8219(5) .0041(7)
O4 -.0232(9) .2924(3) 1.0422(5) .0039(7)
O5 .5268(8) .5684(3) 1.0151(5) .0034(6)
O6 .2444(9) .6714(4) .8474(6) .0049(8)
O7 .5802(9) .6289(4) .8599(5) .0052(8)
O8 .6410(10) .7068(4) 1.0515(6) .0048(8)
O9 .3304(8) .4931(4) 1.2431(5) .0038(7)
O10 -.0823(8) .4813(4) 1.1580(5) .0048(8)
O11 .2450(10) .4893(5) 1.4099(6) .0063(9)
O12 .1960(10) .3718(4) 1.2848(6) .0051(8)
O(W)1 -.2680(10) .3067(4) .5635(6) .0055(9)
O(W)2 .1380(10) .3544(4) .6943(8) .0080(10)
O(W)3 .0800(10) .1903(4) .9240(6) .0053(8)
O(W)4 .4070(10) .2348(5) .7799(6) .0071(9)
O(W)5 .6913(8) .5051(4) 1.2466(5) .0044(7)
O(W)6 .168(2) .5764(6) 1.5460(10) .013(2)
O(W)7 -.5420(10) .3815(5) .5885(7) .0070(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Cr1 O2 101.9(3) yes
O1 Cr1 O3 112.7(4) yes
O1 Cr1 O4 112.2(3) yes
O2 Cr1 O3 110.4(3) yes
O2 Cr1 O4 110.8(4) yes
O3 Cr1 O4 108.7(4) yes
O5 Cr2 O6 112.7(4) yes
O5 Cr2 O7 102.8(4) yes
O5 Cr2 O8 110.4(3) yes
O6 Cr2 O7 110.3(4) yes
O6 Cr2 O8 109.6(4) yes
O7 Cr2 O8 110.9(4) yes
O9 Cr3 O10 110.4(3) yes
O9 Cr3 O11 108.8(4) yes
O9 Cr3 O12 110.5(4) yes
O10 Cr3 O11 108.6(4) yes
O10 Cr3 O12 110.2(3) yes
O11 Cr3 O12 108.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O3 2.461(8) yes
Tb1 O4 2.438(7) yes
Tb1 O6 2.350(7) yes
Tb1 O8 2.410(5) yes
Tb1 O12 2.356(7) yes
Tb1 O(W)1 2.499(6) yes
Tb1 O(W)2 2.407(9) yes
Tb1 O(W)3 2.453(8) yes
Tb1 O(W)4 2.518(9) yes
Tb2 O1 2.408(6) yes
Tb2 O1 2.574(7) yes
Tb2 O2 2.507(7) yes
Tb2 O5 2.463(8) yes
Tb2 O5 2.441(8) yes
Tb2 O7 2.608(7) yes
Tb2 O9 2.298(7) yes
Tb2 O10 2.320(5) yes
Tb2 O(W)5 2.405(4) yes
Cr1 O1 1.668(6) yes
Cr1 O2 1.664(6) yes
Cr1 O3 1.627(8) yes
Cr1 O4 1.648(6) yes
Cr2 O5 1.678(6) yes
Cr2 O6 1.634(6) yes
Cr2 O7 1.638(9) yes
Cr2 O8 1.634(6) yes
Cr3 O9 1.663(8) yes
Cr3 O10 1.670(5) yes
Cr3 O11 1.617(8) yes
Cr3 O12 1.653(7) yes
