#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203632.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_7203632
loop_
_publ_author_name
'Lu, Zhenda'
'Wen, Lili'
'Yao, Jing'
'Zhu, Huizhen'
'Meng, Qingjin'
_publ_section_title
;
 Two types of novel layer framework structures assembled from
 5-sulfosalicylic acid and lanthanide ions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              847
_journal_paper_doi               10.1039/b612147k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C7 H7 O8 S Tb, H2 O'
_chemical_formula_sum            'C7 H9 O9 S Tb'
_chemical_formula_weight         428.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.882(4)
_cell_length_b                   9.212(2)
_cell_length_c                   14.969(4)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.90
_cell_volume                     2190.0(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10902
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    6.688
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0307
_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)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1908
_reflns_number_total             2159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612147k.txt
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        2190.2(9)
_cod_database_code               7203632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
C1 C 0.5502(3) 0.1861(6) 0.6219(4) 0.0184(12) Uani 1 1 d . . .
C2 C 0.5652(4) 0.0391(6) 0.6463(4) 0.0200(14) Uani 1 1 d . . .
C3 C 0.4981(4) -0.0587(6) 0.6331(4) 0.0231(14) Uani 1 1 d . . .
H3A H 0.5065 -0.1555 0.6482 0.028 Uiso 1 1 calc R . .
C4 C 0.4243(4) -0.0208(6) 0.6007(4) 0.0227(13) Uani 1 1 d . . .
H4A H 0.3824 -0.0902 0.5932 0.027 Uiso 1 1 calc R . .
C5 C 0.4089(3) 0.1236(6) 0.5776(4) 0.0171(11) Uani 1 1 d . . .
C6 C 0.4708(3) 0.2236(6) 0.5890(4) 0.0203(12) Uani 1 1 d . . .
H6A H 0.4600 0.3200 0.5744 0.024 Uiso 1 1 calc R . .
C7 C 0.6138(3) 0.3011(6) 0.6293(4) 0.0180(12) Uani 1 1 d . . .
O1 O 0.5936(3) 0.4308(4) 0.6157(4) 0.0322(11) Uani 1 1 d . . .
O2 O 0.6917(2) 0.2738(4) 0.6463(2) 0.0190(9) Uani 1 1 d . . .
O3 O 0.6376(2) -0.0054(4) 0.6787(3) 0.0230(9) Uani 1 1 d . . .
O4 O 0.2755(2) 0.0474(4) 0.4924(3) 0.0241(10) Uani 1 1 d . . .
O5 O 0.3305(2) 0.2904(4) 0.4683(3) 0.0219(9) Uani 1 1 d . . .
O6 O 0.2591(2) 0.2276(5) 0.6049(3) 0.0287(10) Uani 1 1 d . . .
O7 O 0.2079(3) 0.0311(5) 0.2037(3) 0.0345(11) Uani 1 1 d . . .
H7A H 0.2342 0.1106 0.1967 0.052 Uiso 1 1 d R . .
H7B H 0.2272 -0.0319 0.1676 0.052 Uiso 1 1 d R . .
O8 O 0.1408(2) -0.2182(4) 0.2708(3) 0.0276(10) Uani 1 1 d . . .
H8A H 0.1265 -0.2889 0.3039 0.041 Uiso 1 1 d RD . .
H8C H 0.1687 -0.2497 0.2264 0.041 Uiso 1 1 d R . .
O9 O 0.5640(5) 0.5981(8) 0.8886(6) 0.065(2) Uani 0.86 1 d P A 1
H9D H 0.5185 0.5498 0.8877 0.079 Uiso 0.86 1 d PR A 1
H9C H 0.5881 0.5919 0.8379 0.098 Uiso 0.86 1 d PR A 1
O10 O 0.5000 0.577(3) 0.7500 0.090(14) Uani 0.28 2 d SP B 2
H10D H 0.5281 0.5342 0.7096 0.107 Uiso 0.14 1 d PR B 2
H10B H 0.4538 0.5329 0.7584 0.134 Uiso 0.14 1 d PR B 2
S2 S 0.31189(8) 0.17715(14) 0.53307(9) 0.0173(3) Uani 1 1 d . . .
Tb1 Tb 0.227150(17) -0.05275(3) 0.354863(19) 0.01879(17) 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'
H H 0.0000 0.0000 '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'
Tb Tb -0.1723 4.1537 '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
C6 C1 C2 118.5(5) . . ?
C6 C1 C7 118.0(5) . . ?
C2 C1 C7 123.5(5) . . ?
O3 C2 C3 120.9(5) . . ?
O3 C2 C1 122.6(5) . . ?
C3 C2 C1 116.4(6) . . ?
C4 C3 C2 123.8(5) . . ?
C4 C3 H3A 118.1 . . ?
C2 C3 H3A 118.1 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 S2 119.6(4) . . ?
C4 C5 S2 121.1(4) . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 H6A 119.0 . . ?
C1 C6 H6A 119.0 . . ?
O1 C7 O2 117.7(5) . . ?
O1 C7 C1 119.9(5) . . ?
O2 C7 C1 122.3(5) . . ?
O1 C7 Tb1 54.5(3) . 4_556 ?
O2 C7 Tb1 63.3(3) . 4_556 ?
C1 C7 Tb1 174.2(4) . 4_556 ?
C7 O1 Tb1 100.7(4) . 4_556 ?
C7 O2 Tb1 132.6(4) . 5_656 ?
C7 O2 Tb1 90.8(3) . 4_556 ?
Tb1 O2 Tb1 135.30(16) 5_656 4_556 ?
C2 O3 Tb1 132.3(4) . 5_656 ?
S2 O4 Tb1 143.5(3) . . ?
S2 O5 Tb1 145.4(2) . 8_665 ?
Tb1 O7 H7A 109.3 . . ?
Tb1 O7 H7B 109.4 . . ?
H7A O7 H7B 109.5 . . ?
Tb1 O8 H8A 109.4 . . ?
Tb1 O8 H8C 109.1 . . ?
H8A O8 H8C 109.5 . . ?
H9D O9 H9C 109.5 . . ?
H10D O10 H10B 109.5 . . ?
O6 S2 O5 112.6(3) . . ?
O6 S2 O4 110.2(3) . . ?
O5 S2 O4 113.0(3) . . ?
O6 S2 C5 108.6(3) . . ?
O5 S2 C5 106.1(2) . . ?
O4 S2 C5 106.0(2) . . ?
O3 Tb1 O4 78.15(15) 5_656 . ?
O3 Tb1 O8 124.97(15) 5_656 . ?
O4 Tb1 O8 151.75(14) . . ?
O3 Tb1 O5 131.04(14) 5_656 8_655 ?
O4 Tb1 O5 75.26(14) . 8_655 ?
O8 Tb1 O5 76.85(14) . 8_655 ?
O3 Tb1 O7 80.60(17) 5_656 . ?
O4 Tb1 O7 136.71(15) . . ?
O8 Tb1 O7 68.87(15) . . ?
O5 Tb1 O7 143.65(15) 8_655 . ?
O3 Tb1 O2 72.05(14) 5_656 5_656 ?
O4 Tb1 O2 99.25(13) . 5_656 ?
O8 Tb1 O2 76.46(14) . 5_656 ?
O5 Tb1 O2 72.64(12) 8_655 5_656 ?
O7 Tb1 O2 109.37(15) . 5_656 ?
O3 Tb1 O1 138.92(14) 5_656 4_456 ?
O4 Tb1 O1 86.92(17) . 4_456 ?
O8 Tb1 O1 83.71(15) . 4_456 ?
O5 Tb1 O1 79.56(14) 8_655 4_456 ?
O7 Tb1 O1 84.93(18) . 4_456 ?
O2 Tb1 O1 148.77(13) 5_656 4_456 ?
O3 Tb1 O2 88.31(13) 5_656 4_456 ?
O4 Tb1 O2 72.35(13) . 4_456 ?
O8 Tb1 O2 119.56(13) . 4_456 ?
O5 Tb1 O2 120.60(13) 8_655 4_456 ?
O7 Tb1 O2 69.73(14) . 4_456 ?
O2 Tb1 O2 160.01(7) 5_656 4_456 ?
O1 Tb1 O2 50.62(13) 4_456 4_456 ?
O3 Tb1 C7 114.22(15) 5_656 4_456 ?
O4 Tb1 C7 79.81(15) . 4_456 ?
O8 Tb1 C7 101.09(15) . 4_456 ?
O5 Tb1 C7 100.56(14) 8_655 4_456 ?
O7 Tb1 C7 75.26(16) . 4_456 ?
O2 Tb1 C7 173.10(14) 5_656 4_456 ?
O1 Tb1 C7 24.74(14) 4_456 4_456 ?
O2 Tb1 C7 25.93(14) 4_456 4_456 ?
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
C1 C6 1.397(8) . ?
C1 C2 1.422(8) . ?
C1 C7 1.468(8) . ?
C2 O3 1.313(8) . ?
C2 C3 1.410(9) . ?
C3 C4 1.316(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.358(8) . ?
C5 S2 1.750(5) . ?
C6 H6A 0.9300 . ?
C7 O1 1.254(6) . ?
C7 O2 1.288(7) . ?
C7 Tb1 2.945(5) 4_556 ?
O1 Tb1 2.441(4) 4_556 ?
O2 Tb1 2.410(4) 5_656 ?
O2 Tb1 2.631(4) 4_556 ?
O3 Tb1 2.271(4) 5_656 ?
O4 S2 1.460(4) . ?
O4 Tb1 2.384(5) . ?
O5 S2 1.455(4) . ?
O5 Tb1 2.410(4) 8_665 ?
O6 S2 1.440(4) . ?
O7 Tb1 2.410(5) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 Tb1 2.406(4) . ?
O8 H8A 0.8501 . ?
O8 H8C 0.8500 . ?
O9 H9D 0.8499 . ?
O9 H9C 0.8501 . ?
O10 H10D 0.8500 . ?
O10 H10B 0.8500 . ?
Tb1 O3 2.271(4) 5_656 ?
Tb1 O5 2.410(4) 8_655 ?
Tb1 O2 2.410(4) 5_656 ?
Tb1 O1 2.441(4) 4_456 ?
Tb1 O2 2.631(4) 4_456 ?
Tb1 C7 2.945(5) 4_456 ?
