#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:50:20 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350246.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_4350246
loop_
_publ_author_name
'Guo, Xiaodan'
'Zhu, Guangshan'
'Li, Zhongyue'
'Chen, Yan'
'Li, Xiaotian'
'Qiu, Shilun'
_publ_section_title
;
 Rare Earth coordination polymers with zeolite topology constructed from
 4-connected building units.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4065
_journal_page_last               4070
_journal_paper_doi               10.1021/ic060116h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H16 Er N O8 S'
_chemical_formula_weight         525.60
_chemical_name_common            Tb(BTC)(DMF)(DMSO)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.557(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8158(9)
_cell_length_b                   15.5514(13)
_cell_length_c                   10.9331(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1807.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9486
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2575
_reflns_number_total             3180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060116hsi20060119_085807.cif
_cod_data_source_block           Er(BTC)(DMF)(DMSO)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4350246
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_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
Er1 Er 0.35697(3) 0.10199(2) 0.60277(3) 0.01838(12) Uani 1 1 d .
O1 O 0.5622(4) 0.0629(3) 0.6631(5) 0.0242(13) Uani 1 1 d .
O2 O 0.6706(5) 0.0103(3) 0.5250(5) 0.0306(14) Uani 1 1 d .
O3 O 1.1365(5) 0.0635(4) 0.5906(5) 0.0291(14) Uani 1 1 d .
O4 O 1.2121(5) 0.1705(4) 0.7117(5) 0.0303(14) Uani 1 1 d .
O5 O 0.9518(5) 0.3376(4) 0.9410(5) 0.0405(17) Uani 1 1 d .
O6 O 0.7565(5) 0.3010(4) 0.9466(5) 0.0322(15) Uani 1 1 d .
O7 O 0.4538(5) 0.2245(3) 0.7015(5) 0.0382(15) Uani 1 1 d .
O8 O 0.3553(6) 0.0119(4) 0.7701(5) 0.0448(18) Uani 1 1 d .
C1 C 0.6603(7) 0.0556(5) 0.6155(7) 0.0213(18) Uani 1 1 d .
C2 C 1.1223(7) 0.1225(5) 0.6641(7) 0.0215(19) Uani 1 1 d .
C3 C 0.8570(8) 0.2918(5) 0.9039(7) 0.028(2) Uani 1 1 d .
C4 C 0.7729(7) 0.1080(5) 0.6751(6) 0.0214(17) Uani 1 1 d .
C5 C 0.8914(7) 0.0904(5) 0.6456(6) 0.0219(18) Uani 1 1 d .
H5A H 0.8998 0.0464 0.5901 0.026 Uiso 1 1 calc R
C6 C 0.9953(7) 0.1378(5) 0.6983(6) 0.0200(18) Uani 1 1 d .
C7 C 0.9819(7) 0.2028(5) 0.7825(7) 0.0239(19) Uani 1 1 d .
H7A H 1.0520 0.2344 0.8189 0.029 Uiso 1 1 calc R
C8 C 0.8661(7) 0.2212(5) 0.8132(7) 0.0221(19) Uani 1 1 d .
C9 C 0.7626(7) 0.1736(5) 0.7586(7) 0.0234(19) Uani 1 1 d .
H9A H 0.6843 0.1859 0.7782 0.028 Uiso 1 1 calc R
C10 C 0.5348(12) 0.3805(7) 0.6861(13) 0.112(5) Uani 1 1 d .
H10A H 0.5556 0.3739 0.6050 0.169 Uiso 1 1 calc R
H10B H 0.6052 0.3633 0.7481 0.169 Uiso 1 1 calc R
H10C H 0.5149 0.4396 0.6990 0.169 Uiso 1 1 calc R
C11 C 0.3906(12) 0.3407(8) 0.8513(9) 0.096(5) Uani 1 1 d .
H11A H 0.3209 0.3101 0.8735 0.144 Uiso 1 1 calc R
H11B H 0.3774 0.4014 0.8580 0.144 Uiso 1 1 calc R
H11C H 0.4667 0.3245 0.9064 0.144 Uiso 1 1 calc R
C12 C 0.4122(9) -0.0502(7) 0.8164(8) 0.046(3) Uani 1 1 d .
H12A H 0.4665 -0.0775 0.7720 0.055 Uiso 1 1 calc R
C13 C 0.3189(10) -0.0420(8) 1.0007(9) 0.078(4) Uani 1 1 d .
H13A H 0.2784 0.0069 0.9571 0.117 Uiso 1 1 calc R
H13B H 0.3671 -0.0239 1.0790 0.117 Uiso 1 1 calc R
H13C H 0.2564 -0.0828 1.0149 0.117 Uiso 1 1 calc R
C14 C 0.4694(12) -0.1565(7) 0.9785(10) 0.080(4) Uani 1 1 d .
H14A H 0.5207 -0.1777 0.9221 0.121 Uiso 1 1 calc R
H14B H 0.4108 -0.2002 0.9922 0.121 Uiso 1 1 calc R
H14C H 0.5219 -0.1416 1.0562 0.121 Uiso 1 1 calc R
N1 N 0.4021(8) -0.0820(5) 0.9262(7) 0.051(2) Uani 1 1 d .
S1 S 0.4034(2) 0.31529(16) 0.6978(2) 0.0502(7) 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'
N N 0.0061 0.0033 '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'
Er Er -0.2586 4.9576 '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
O2 Er1 O1 89.07(18) 3_656 .
O2 Er1 O8 90.1(2) 3_656 .
O1 Er1 O8 75.96(19) . .
O2 Er1 O7 157.96(18) 3_656 .
O1 Er1 O7 75.75(18) . .
O8 Er1 O7 101.3(2) . .
O2 Er1 O6 93.2(2) 3_656 4_565
O1 Er1 O6 131.85(17) . 4_565
O8 Er1 O6 152.00(18) . 4_565
O7 Er1 O6 85.5(2) . 4_565
O2 Er1 O4 129.80(18) 3_656 1_455
O1 Er1 O4 131.94(17) . 1_455
O8 Er1 O4 76.9(2) . 1_455
O7 Er1 O4 71.65(18) . 1_455
O6 Er1 O4 79.66(18) 4_565 1_455
O2 Er1 O5 82.6(2) 3_656 4_565
O1 Er1 O5 77.99(18) . 4_565
O8 Er1 O5 153.0(2) . 4_565
O7 Er1 O5 78.8(2) . 4_565
O6 Er1 O5 54.79(17) 4_565 4_565
O4 Er1 O5 127.1(2) 1_455 4_565
O2 Er1 O3 75.85(18) 3_656 1_455
O1 Er1 O3 147.25(19) . 1_455
O8 Er1 O3 75.2(2) . 1_455
O7 Er1 O3 125.13(18) . 1_455
O6 Er1 O3 78.69(18) 4_565 1_455
O4 Er1 O3 53.98(17) 1_455 1_455
O5 Er1 O3 127.12(19) 4_565 1_455
O2 Er1 C3 89.7(2) 3_656 4_565
O1 Er1 C3 104.4(2) . 4_565
O8 Er1 C3 179.5(2) . 4_565
O7 Er1 C3 79.0(2) . 4_565
O6 Er1 C3 27.63(19) 4_565 4_565
O4 Er1 C3 102.9(2) 1_455 4_565
O5 Er1 C3 27.3(2) 4_565 4_565
O3 Er1 C3 104.4(2) 1_455 4_565
O2 Er1 C2 102.7(2) 3_656 1_455
O1 Er1 C2 148.3(2) . 1_455
O8 Er1 C2 74.7(2) . 1_455
O7 Er1 C2 98.5(2) . 1_455
O6 Er1 C2 77.42(19) 4_565 1_455
O4 Er1 C2 27.11(19) 1_455 1_455
O5 Er1 C2 132.2(2) 4_565 1_455
O3 Er1 C2 26.88(19) 1_455 1_455
C3 Er1 C2 104.9(2) 4_565 1_455
C1 O1 Er1 138.4(5) . .
C1 O2 Er1 158.3(5) . 3_656
C2 O3 Er1 91.1(5) . 1_655
C2 O4 Er1 93.2(4) . 1_655
C3 O5 Er1 91.5(5) . 4_666
C3 O6 Er1 91.5(5) . 4_666
S1 O7 Er1 128.3(3) . .
C12 O8 Er1 137.9(6) . .
O2 C1 O1 125.8(7) . .
O2 C1 C4 118.0(7) . .
O1 C1 C4 116.3(7) . .
O3 C2 O4 121.7(7) . .
O3 C2 C6 120.1(7) . .
O4 C2 C6 118.2(7) . .
O3 C2 Er1 62.1(4) . 1_655
O4 C2 Er1 59.7(4) . 1_655
C6 C2 Er1 177.5(5) . 1_655
O5 C3 O6 121.5(7) . .
O5 C3 C8 118.8(7) . .
O6 C3 C8 119.6(7) . .
O5 C3 Er1 61.2(4) . 4_666
O6 C3 Er1 60.8(4) . 4_666
C8 C3 Er1 169.2(5) . 4_666
C9 C4 C5 118.8(7) . .
C9 C4 C1 121.7(7) . .
C5 C4 C1 119.5(7) . .
C6 C5 C4 120.5(7) . .
C5 C6 C7 119.3(7) . .
C5 C6 C2 121.4(7) . .
C7 C6 C2 119.3(7) . .
C8 C7 C6 121.2(7) . .
C9 C8 C7 118.8(7) . .
C9 C8 C3 122.2(7) . .
C7 C8 C3 119.0(7) . .
C8 C9 C4 121.4(7) . .
O8 C12 N1 124.1(10) . .
C12 N1 C14 123.0(10) . .
C12 N1 C13 120.7(9) . .
C14 N1 C13 116.3(8) . .
O7 S1 C11 106.0(5) . .
O7 S1 C10 104.3(5) . .
C11 S1 C10 98.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.222(5) 3_656
Er1 O1 2.279(5) .
Er1 O8 2.307(6) .
Er1 O7 2.341(5) .
Er1 O6 2.385(5) 4_565
Er1 O4 2.386(5) 1_455
Er1 O5 2.393(5) 4_565
Er1 O3 2.438(5) 1_455
Er1 C3 2.731(8) 4_565
Er1 C2 2.759(7) 1_455
O1 C1 1.269(8) .
O2 C1 1.236(8) .
O2 Er1 2.222(5) 3_656
O3 C2 1.248(8) .
O3 Er1 2.438(5) 1_655
O4 C2 1.260(9) .
O4 Er1 2.386(5) 1_655
O5 C3 1.254(9) .
O5 Er1 2.393(5) 4_666
O6 C3 1.267(9) .
O6 Er1 2.385(5) 4_666
O7 S1 1.511(6) .
O8 C12 1.206(11) .
C1 C4 1.512(10) .
C2 C6 1.508(10) .
C2 Er1 2.759(7) 1_655
C3 C8 1.495(10) .
C3 Er1 2.731(8) 4_666
C4 C9 1.387(10) .
C4 C5 1.405(9) .
C5 C6 1.379(10) .
C6 C7 1.392(10) .
C7 C8 1.384(9) .
C8 C9 1.383(10) .
C10 S1 1.769(11) .
C11 S1 1.754(10) .
C12 N1 1.321(11) .
C13 N1 1.458(12) .
C14 N1 1.431(12) .
