#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001177
loop_
_publ_author_name
'Liu, Hsiao-Chan'
'Chen, I-Han'
'Huang, Anny'
'Huang, Sin-Chiang'
'Hsu, Kuei-Fang'
_publ_section_title
;
 Five related metal--organic frameworks constructed from
 [Ln2(SO4)2(H2O)n]2+ units and oxalate or acetate ligands
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3447
_journal_page_last               3456
_journal_paper_doi               10.1039/b819935c
_journal_year                    2009
_chemical_formula_moiety         NH4[Nd(SO4)(H2O)(C2O4)]
_chemical_formula_sum            'C2 H6 N Nd O9 S'
_chemical_formula_weight         364.38
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1876(5)
_cell_length_b                   11.7787(7)
_cell_length_c                   9.2798(6)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.61
_cell_volume                     851.69(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6151
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    6.374
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.676430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-purple
_exptl_crystal_density_diffrn    2.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.158
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0235
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2026
_reflns_number_total             2108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819935c.txt
_cod_data_source_block           Nd2
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001177
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.880407(19) 0.588382(13) 0.153911(17) 0.01337(12) Uani 1 1 d . . .
S1 S 0.77796(10) 0.63255(6) -0.21144(8) 0.01468(18) Uani 1 1 d . . .
O1 O 0.9196(3) 0.5537(2) -0.1275(3) 0.0210(5) Uani 1 1 d . . .
O2 O 0.7221(4) 0.6857(2) -0.0914(3) 0.0325(6) Uani 1 1 d . . .
O3 O 0.6399(5) 0.5698(3) -0.3161(4) 0.0394(8) Uani 1 1 d . . .
O4 O 0.8473(4) 0.7159(2) -0.2927(3) 0.0317(6) Uani 1 1 d . . .
O5 O 0.5701(3) 0.6086(2) 0.1312(3) 0.0225(5) Uani 1 1 d . . .
O6 O 0.3054(3) 0.5666(2) -0.0151(3) 0.0189(5) Uani 1 1 d . . .
O7 O 0.8349(4) 0.4516(3) 0.3458(3) 0.0316(7) Uani 1 1 d . . .
O8 O 0.9177(4) 0.3913(2) 0.5841(3) 0.0266(6) Uani 1 1 d . . .
O9 O 1.1390(3) 0.6942(2) 0.1391(3) 0.0232(5) Uani 1 1 d . . .
H9A H 1.1090 0.7594 0.1008 0.035 Uiso 1 1 d R . .
H9B H 1.1864 0.6576 0.0838 0.035 Uiso 1 1 d R . .
N1 N 0.4482(4) 0.6605(3) -0.5936(4) 0.0324(7) Uani 1 1 d . . .
C1 C 0.4655(4) 0.5508(3) 0.0348(4) 0.0159(6) Uani 1 1 d . . .
C2 C 0.9279(4) 0.4561(3) 0.4795(3) 0.0181(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Nd1 O1 144.66(9) 4_576 3_765 ?
O4 Nd1 O6 136.87(9) 4_576 3_665 ?
O1 Nd1 O6 76.26(8) 3_765 3_665 ?
O4 Nd1 O5 75.42(9) 4_576 . ?
O1 Nd1 O5 139.90(9) 3_765 . ?
O6 Nd1 O5 65.07(8) 3_665 . ?
O4 Nd1 O8 77.83(10) 4_576 3_766 ?
O1 Nd1 O8 84.14(9) 3_765 3_766 ?
O6 Nd1 O8 134.12(9) 3_665 3_766 ?
O5 Nd1 O8 115.18(10) . 3_766 ?
O4 Nd1 O9 71.47(9) 4_576 . ?
O1 Nd1 O9 74.11(8) 3_765 . ?
O6 Nd1 O9 137.47(8) 3_665 . ?
O5 Nd1 O9 143.75(8) . . ?
O8 Nd1 O9 71.76(9) 3_766 . ?
O4 Nd1 O7 114.86(10) 4_576 . ?
O1 Nd1 O7 83.11(10) 3_765 . ?
O6 Nd1 O7 72.20(9) 3_665 . ?
O5 Nd1 O7 75.64(10) . . ?
O8 Nd1 O7 64.47(8) 3_766 . ?
O9 Nd1 O7 132.22(9) . . ?
O4 Nd1 O2 71.90(9) 4_576 . ?
O1 Nd1 O2 113.66(8) 3_765 . ?
O6 Nd1 O2 78.56(9) 3_665 . ?
O5 Nd1 O2 69.69(9) . . ?
O8 Nd1 O2 146.97(9) 3_766 . ?
O9 Nd1 O2 86.15(9) . . ?
O7 Nd1 O2 141.62(10) . . ?
O4 Nd1 O1 113.13(9) 4_576 . ?
O1 Nd1 O1 61.29(9) 3_765 . ?
O6 Nd1 O1 68.20(8) 3_665 . ?
O5 Nd1 O1 110.23(8) . . ?
O8 Nd1 O1 134.57(9) 3_766 . ?
O9 Nd1 O1 71.01(8) . . ?
O7 Nd1 O1 131.44(9) . . ?
O2 Nd1 O1 52.39(7) . . ?
O4 Nd1 S1 92.98(7) 4_576 . ?
O1 Nd1 S1 88.34(6) 3_765 . ?
O6 Nd1 S1 69.91(6) 3_665 . ?
O5 Nd1 S1 88.12(7) . . ?
O8 Nd1 S1 151.12(6) 3_766 . ?
O9 Nd1 S1 79.37(6) . . ?
O7 Nd1 S1 142.11(6) . . ?
O2 Nd1 S1 25.34(6) . . ?
O1 Nd1 S1 27.17(5) . . ?
O3 S1 O4 110.2(2) . . ?
O3 S1 O2 111.5(2) . . ?
O4 S1 O2 111.56(17) . . ?
O3 S1 O1 110.57(18) . . ?
O4 S1 O1 108.89(16) . . ?
O2 S1 O1 103.96(14) . . ?
O3 S1 Nd1 120.86(16) . . ?
O4 S1 Nd1 128.83(12) . . ?
O2 S1 Nd1 47.36(10) . . ?
O1 S1 Nd1 56.90(9) . . ?
S1 O1 Nd1 144.90(15) . 3_765 ?
S1 O1 Nd1 95.93(11) . . ?
Nd1 O1 Nd1 118.71(9) 3_765 . ?
S1 O2 Nd1 107.30(13) . . ?
S1 O4 Nd1 147.67(18) . 4_575 ?
C1 O5 Nd1 118.0(2) . . ?
C1 O6 Nd1 119.1(2) . 3_665 ?
C2 O7 Nd1 120.2(2) . . ?
C2 O8 Nd1 120.8(2) . 3_766 ?
O5 C1 O6 126.5(3) . . ?
O5 C1 C1 117.9(4) . 3_665 ?
O6 C1 C1 115.6(3) . 3_665 ?
O7 C2 O8 125.5(3) . . ?
O7 C2 C2 117.8(3) . 3_766 ?
O8 C2 C2 116.7(4) . 3_766 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O4 2.391(3) 4_576 ?
Nd1 O1 2.406(2) 3_765 ?
Nd1 O6 2.470(3) 3_665 ?
Nd1 O5 2.495(3) . ?
Nd1 O8 2.496(3) 3_766 ?
Nd1 O9 2.497(2) . ?
Nd1 O7 2.512(3) . ?
Nd1 O2 2.523(3) . ?
Nd1 O1 2.758(2) . ?
Nd1 S1 3.2744(8) . ?
S1 O3 1.447(3) . ?
S1 O4 1.455(2) . ?
S1 O2 1.468(2) . ?
S1 O1 1.503(2) . ?
O1 Nd1 2.406(2) 3_765 ?
O4 Nd1 2.391(3) 4_575 ?
O5 C1 1.235(4) . ?
O6 C1 1.263(4) . ?
O6 Nd1 2.470(3) 3_665 ?
O7 C2 1.242(4) . ?
O8 C2 1.257(4) . ?
O8 Nd1 2.496(3) 3_766 ?
C1 C1 1.547(6) 3_665 ?
C2 C2 1.528(6) 3_766 ?
