#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/89/2218902.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_2218902
loop_
_publ_author_name
'Zhang, Tao'
'Lu, Jingmei'
_publ_section_title
;
 Poly[μ₂-hydroxido-μ₄-sulfato-neodymium(III)]
;
_journal_coeditor_code           BR2079
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i49
_journal_paper_doi               10.1107/S1600536808021818
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Nd (O H) (S O4)]'
_chemical_formula_moiety         'H Nd O5 S'
_chemical_formula_structural     'Nd (S O4) (O H)'
_chemical_formula_sum            'H Nd O5 S'
_chemical_formula_weight         257.31
_chemical_name_systematic
;
Poly[μ₂-hydroxido-μ₄-sulfato-neodymium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.324(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4678(9)
_cell_length_b                   12.432(2)
_cell_length_c                   6.8575(13)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.30
_cell_volume                     365.54(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1837
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.658
_exptl_absorpt_correction_T_max  0.4733
_exptl_absorpt_correction_T_min  0.3219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    4.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.563
_refine_diff_density_min         -2.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         675
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.035P)²+0.7631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                669
_reflns_number_total             675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        365.53(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218902
_cod_database_fobs_code          2218902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Nd Nd1 0.14116(6) 0.93569(2) 0.80136(4) 0.00655(15) Uani d . 1
S S1 0.4852(3) 0.85400(10) 0.38900(18) 0.0059(3) Uani d . 1
O O1 0.3672(9) 0.8343(3) 0.5628(6) 0.0136(8) Uani d . 1
O O2 0.2485(9) 0.9040(3) 0.2196(6) 0.0127(8) Uani d . 1
O O3 0.7563(9) 0.9295(3) 0.4498(6) 0.0105(8) Uani d . 1
O O4 0.5923(9) 0.7539(3) 0.3200(6) 0.0129(8) Uani d . 1
O O5 0.3028(9) 1.0847(3) 1.0385(6) 0.0081(7) Uani d D 1
H H1 0.295(14) 1.148(2) 0.997(9) 0.010 Uiso d D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nd1 0.0075(2) 0.0051(2) 0.0073(2) 0.00001(8) 0.00245(14) -0.00073(8)
S1 0.0073(6) 0.0040(6) 0.0068(6) 0.0003(4) 0.0026(5) -0.0001(4)
O1 0.0172(19) 0.0129(19) 0.0136(19) 0.0013(16) 0.0093(16) 0.0003(15)
O2 0.0096(18) 0.0133(18) 0.0131(18) 0.0026(16) -0.0002(15) 0.0032(15)
O3 0.0088(19) 0.008(2) 0.015(2) -0.0023(13) 0.0036(16) -0.0004(13)
O4 0.0196(19) 0.0066(19) 0.015(2) 0.0037(15) 0.0092(17) -0.0002(14)
O5 0.0080(18) 0.0034(16) 0.0122(18) 0.0005(14) 0.0016(14) 0.0027(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O5 4_576 3_677 88.26(13)
O4 Nd1 O5 4_576 . 137.19(13)
O5 Nd1 O5 3_677 . 72.81(14)
O4 Nd1 O1 4_576 . 66.02(13)
O5 Nd1 O1 3_677 . 72.10(13)
O5 Nd1 O1 . . 136.35(13)
O4 Nd1 O3 4_576 3_676 136.85(12)
O5 Nd1 O3 3_677 3_676 91.10(13)
O5 Nd1 O3 . 3_676 82.80(13)
O1 Nd1 O3 . 3_676 72.80(12)
O4 Nd1 O5 4_576 3_577 77.43(13)
O5 Nd1 O5 3_677 3_577 128.19(16)
O5 Nd1 O5 . 3_577 84.74(13)
O1 Nd1 O5 . 3_577 138.09(13)
O3 Nd1 O5 3_676 3_577 132.32(12)
O4 Nd1 O3 4_576 1_455 88.46(12)
O5 Nd1 O3 3_677 1_455 139.42(13)
O5 Nd1 O3 . 1_455 130.63(11)
O1 Nd1 O3 . 1_455 69.68(13)
O3 Nd1 O3 3_676 1_455 65.06(14)
O5 Nd1 O3 3_577 1_455 90.27(13)
O4 Nd1 O2 4_576 3_576 133.45(13)
O5 Nd1 O2 3_677 3_576 133.02(12)
O5 Nd1 O2 . 3_576 61.74(12)
O1 Nd1 O2 . 3_576 137.14(12)
O3 Nd1 O2 3_676 3_576 72.81(13)
O5 Nd1 O2 3_577 3_576 60.80(12)
O3 Nd1 O2 1_455 3_576 73.07(12)
O4 Nd1 O2 4_576 1_556 78.28(12)
O5 Nd1 O2 3_677 1_556 70.32(12)
O5 Nd1 O2 . 1_556 59.36(12)
O1 Nd1 O2 . 1_556 128.08(12)
O3 Nd1 O2 3_676 1_556 141.03(12)
O5 Nd1 O2 3_577 1_556 58.11(12)
O3 Nd1 O2 1_455 1_556 147.55(12)
O2 Nd1 O2 3_576 1_556 94.78(11)
O4 Nd1 Nd1 4_576 3_577 109.65(10)
O5 Nd1 Nd1 3_677 3_577 103.34(9)
O5 Nd1 Nd1 . 3_577 43.41(9)
O1 Nd1 Nd1 . 3_577 173.45(9)
O3 Nd1 Nd1 3_676 3_577 112.42(8)
O5 Nd1 Nd1 3_577 3_577 41.33(8)
O3 Nd1 Nd1 1_455 3_577 115.79(9)
O2 Nd1 Nd1 3_576 3_577 49.41(8)
O2 Nd1 Nd1 1_556 3_577 45.37(8)
O4 Nd1 Nd1 4_576 3_677 115.94(9)
O5 Nd1 Nd1 3_677 3_677 36.45(9)
O5 Nd1 Nd1 . 3_677 36.35(9)
O1 Nd1 Nd1 . 3_677 105.03(9)
O3 Nd1 Nd1 3_676 3_677 86.21(9)
O5 Nd1 Nd1 3_577 3_677 109.06(9)
O3 Nd1 Nd1 1_455 3_677 151.19(8)
O2 Nd1 Nd1 3_576 3_677 97.41(9)
O2 Nd1 Nd1 1_556 3_677 58.27(8)
Nd1 Nd1 Nd1 3_577 3_677 72.017(16)
O1 S1 O4 . . 110.5(2)
O1 S1 O2 . . 111.9(2)
O4 S1 O2 . . 109.4(2)
O1 S1 O3 . . 109.2(2)
O4 S1 O3 . . 108.2(2)
O2 S1 O3 . . 107.5(2)
S1 O1 Nd1 . . 139.5(2)
S1 O2 Nd1 . 3_576 133.1(2)
S1 O2 Nd1 . 1_554 138.3(2)
Nd1 O2 Nd1 3_576 1_554 85.22(11)
S1 O3 Nd1 . 3_676 120.8(2)
S1 O3 Nd1 . 1_655 124.3(2)
Nd1 O3 Nd1 3_676 1_655 114.94(14)
S1 O4 Nd1 . 4_675 155.2(3)
Nd1 O5 Nd1 3_677 . 107.19(14)
Nd1 O5 Nd1 3_677 3_577 128.19(16)
Nd1 O5 Nd1 . 3_577 95.26(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nd1 O4 4_576 2.374(4)
Nd1 O5 3_677 2.431(4)
Nd1 O5 . 2.437(4)
Nd1 O1 . 2.492(4)
Nd1 O3 3_676 2.535(4)
Nd1 O5 3_577 2.536(4)
Nd1 O3 1_455 2.538(4)
Nd1 O2 3_576 2.624(4)
Nd1 O2 1_556 2.800(4)
Nd1 Nd1 3_577 3.6744(7)
Nd1 Nd1 3_677 3.9178(7)
S1 O1 . 1.453(4)
S1 O4 . 1.459(4)
S1 O2 . 1.470(4)
S1 O3 . 1.496(4)
O2 Nd1 3_576 2.624(4)
O2 Nd1 1_554 2.800(4)
O3 Nd1 3_676 2.535(4)
O3 Nd1 1_655 2.538(4)
O4 Nd1 4_675 2.374(4)
O5 Nd1 3_677 2.431(4)
O5 Nd1 3_577 2.536(4)
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
O5 H1 O1 2_556 0.83(3) 2.43(3) 3.224(5) 160(6) yes
