#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009661.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_2009661
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         'Nd2 (O1 H1 )2 (Cr1 O4 )2'
_chemical_formula_sum            'Cr2 H2 Nd2 O10'
_chemical_formula_weight         554.48
_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                 136.610(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.416(2)
_cell_length_b                   11.425(3)
_cell_length_c                   12.360(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      7.52
_cell_volume                     816.4(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       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3734
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.137
_exptl_absorpt_correction_T_max  1.2217
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.51
_exptl_crystal_description       parallelepipedon
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.152
_refine_diff_density_min         -2.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.957
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2139
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2139
_reflns_number_total             3734
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1084.cif
_cod_data_source_block           ab1084_structure_1_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        816.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H2 Cr2 Nd2 O10'
_cod_database_code               2009661
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nd1 .52780(6) .44536(5) .15751(4) .00177(5)
Nd2 .10262(6) .42402(5) .18301(4) .00165(5)
Cr1 .1290(2) .17830(10) -.00510(10) .0018(2)
Cr2 .6776(2) .1886(2) .03580(10) .0018(2)
O1 .2140(10) .3171(7) .0594(7) .0030(8)
O2 .2140(10) .1358(8) -.0824(7) .0040(8)
O3 -.1550(10) .1763(9) -.1456(7) .0040(10)
O4 .2390(10) .0914(8) .1410(8) .0050(10)
O5 .9300(10) .2337(8) .1147(8) .0040(10)
O6 .5230(10) .1196(7) -.1371(7) .0031(9)
O7 .5330(10) .3039(8) .0057(7) .0040(10)
O8 .7310(10) .0998(7) .1628(7) .0040(10)
O(OH)1 .2273(9) .5561(7) .0986(6) .0022(8)
O(OH)2 .2210(10) .4886(8) -.1305(7) .0035(9)
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 109.9(5) yes
O1 Cr1 O3 107.8(4) yes
O1 Cr1 O4 110.1(4) yes
O2 Cr1 O3 107.4(4) yes
O2 Cr1 O4 109.3(5) yes
O3 Cr1 O4 112.3(5) yes
O5 Cr2 O6 111.8(5) yes
O5 Cr2 O7 108.0(5) yes
O5 Cr2 O8 106.9(4) yes
O6 Cr2 O7 109.0(3) yes
O6 Cr2 O8 110.3(4) yes
O7 Cr2 O8 110.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O1 2.436(8) yes
Nd1 O3 2.353(7) yes
Nd1 O4 2.395(8) yes
Nd1 O6 2.670(10) yes
Nd1 O7 2.500(10) yes
Nd1 O(OH)1 2.419(8) yes
Nd1 O(OH)2 2.495(6) yes
Nd1 O(OH)2 2.480(10) yes
Nd2 O1 2.610(10) yes
Nd2 O2 2.409(9) yes
Nd2 O5 2.401(9) yes
Nd2 O6 2.505(7) yes
Nd2 O8 2.398(8) yes
Nd2 O(OH)1 2.461(9) yes
Nd2 O(OH)1 2.415(5) yes
Nd2 O(OH)2 2.505(9) yes
Cr1 O1 1.683(8) yes
Cr1 O2 1.630(10) yes
Cr1 O3 1.643(6) yes
Cr1 O4 1.640(10) yes
Cr2 O5 1.650(9) yes
Cr2 O6 1.686(7) yes
Cr2 O7 1.643(9) yes
Cr2 O8 1.640(10) yes
