#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211869.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_7211869
loop_
_publ_author_name
'Wang, Zhuo'
'Xing, Yong-Heng'
'Wang, Chun-Guang'
'Sun, Li-Xian'
'Zhang, Jian'
'Ge, Mao-Fa'
'Niu, Shu-Yun'
_publ_section_title
;
 Synthesis, structure and luminescent properties of coordination polymers
 with 1,2-benzenedicarboxylic acid and a series of flexible dicarboxylate
 ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              762
_journal_paper_doi               10.1039/b916127a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C9 H9 O8.5 Tb'
_chemical_formula_weight         412.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.8680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5036(18)
_cell_length_b                   5.9798(5)
_cell_length_c                   20.4223(18)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.13
_cell_volume                     2225.6(3)
_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 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.393
_exptl_absorpt_correction_T_max  0.7662
_exptl_absorpt_correction_T_min  0.3198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5257
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+2.4463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                1762
_reflns_number_total             1953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916127a.txt
_cod_data_source_block           hkl-71
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9 H9 O8.50 Tb'
_cod_database_code               7211869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
H3WA H 0.535(3) 0.775(11) 0.271(3) 0.06(2) Uiso 1 1 d .
Tb1 Tb 0.362790(10) 0.82901(3) 0.031933(10) 0.01183(9) Uani 1 1 d .
C1 C 0.2466(2) 0.5234(7) 0.0996(2) 0.0133(9) Uani 1 1 d .
C2 C 0.2972(2) 0.4668(7) 0.1721(2) 0.0149(9) Uani 1 1 d .
C3 C 0.2973(3) 0.6175(8) 0.2245(2) 0.0222(11) Uani 1 1 d .
H3A H 0.2679 0.7437 0.2128 0.033 Uiso 1 1 d R
C4 C 0.3397(3) 0.5761(9) 0.2937(2) 0.0247(11) Uani 1 1 d .
H4A H 0.3393 0.6771 0.3281 0.037 Uiso 1 1 d R
C5 C 0.3830(3) 0.3863(9) 0.3114(2) 0.0255(12) Uani 1 1 d .
H5A H 0.4108 0.3582 0.3581 0.038 Uiso 1 1 d R
C6 C 0.3843(3) 0.2397(8) 0.2602(2) 0.0213(10) Uani 1 1 d .
H6A H 0.4137 0.1139 0.2724 0.032 Uiso 1 1 d R
C7 C 0.3422(2) 0.2766(8) 0.1894(2) 0.0162(10) Uani 1 1 d .
C8 C 0.3475(2) 0.1203(7) 0.1351(2) 0.0141(9) Uiso 1 1 d .
C9 C 0.4989(2) 1.1114(7) 0.0181(2) 0.0146(10) Uani 1 1 d .
O1W O 0.44175(17) 0.5580(6) 0.10772(16) 0.0281(8) Uani 1 1 d .
H13B H 0.4549 0.4589 0.0991 0.042 Uiso 1 1 d R
H13A H 0.4566 0.6097 0.1492 0.042 Uiso 1 1 d R
O1 O 0.26883(16) 0.6478(5) 0.06050(15) 0.0176(7) Uani 1 1 d .
O2W O 0.33576(16) 0.4989(5) -0.03625(16) 0.0232(7) Uani 1 1 d .
H11B H 0.3554 0.4334 -0.0385 0.035 Uiso 1 1 d R
H11A H 0.2904 0.4648 -0.0464 0.035 Uiso 1 1 d R
O2 O 0.18026(16) 0.4648(5) 0.07896(15) 0.0190(7) Uani 1 1 d .
O3W O 0.5000 0.6940(10) 0.2500 0.0354(14) Uani 1 2 d S
O3 O 0.39354(17) -0.0391(5) 0.15222(16) 0.0215(7) Uiso 1 1 d .
O4 O 0.30659(16) 0.1453(5) 0.07134(15) 0.0156(7) Uiso 1 1 d .
O5 O 0.45064(17) 1.1322(5) 0.04566(16) 0.0203(7) Uani 1 1 d .
O6 O 0.54462(17) 1.2549(6) 0.01740(16) 0.0193(7) Uiso 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'
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
O2W Tb1 O1 74.57(10) . .
O2W Tb1 O1W 76.82(11) . .
O1 Tb1 O1W 84.67(11) . .
O2W Tb1 O6 67.89(10) . 5_675
O1 Tb1 O6 139.97(11) . 5_675
O1W Tb1 O6 73.95(11) . 5_675
O2W Tb1 O5 133.45(10) . .
O1 Tb1 O5 151.95(10) . .
O1W Tb1 O5 99.52(11) . .
O6 Tb1 O5 66.63(10) 5_675 .
O2W Tb1 O3 141.74(11) . 1_565
O1 Tb1 O3 80.49(10) . 1_565
O1W Tb1 O3 72.34(11) . 1_565
O6 Tb1 O3 122.33(10) 5_675 1_565
O5 Tb1 O3 74.56(10) . 1_565
O2W Tb1 O2 86.83(10) . 7_565
O1 Tb1 O2 114.62(10) . 7_565
O1W Tb1 O2 150.57(11) . 7_565
O6 Tb1 O2 77.27(10) 5_675 7_565
O5 Tb1 O2 74.20(10) . 7_565
O3 Tb1 O2 130.37(11) 1_565 7_565
O2W Tb1 O4 143.36(10) . 1_565
O1 Tb1 O4 78.32(10) . 1_565
O1W Tb1 O4 124.72(10) . 1_565
O6 Tb1 O4 141.55(10) 5_675 1_565
O5 Tb1 O4 76.58(10) . 1_565
O3 Tb1 O4 53.22(10) 1_565 1_565
O2 Tb1 O4 82.50(10) 7_565 1_565
O2W Tb1 O1 70.16(10) . 7_565
O1 Tb1 O1 63.41(11) . 7_565
O1W Tb1 O1 138.72(10) . 7_565
O6 Tb1 O1 113.66(10) 5_675 7_565
O5 Tb1 O1 121.09(10) . 7_565
O3 Tb1 O1 122.67(10) 1_565 7_565
O2 Tb1 O1 51.35(9) 7_565 7_565
O4 Tb1 O1 75.89(10) 1_565 7_565
O2W Tb1 C8 153.10(11) . 1_565
O1 Tb1 C8 78.63(11) . 1_565
O1W Tb1 C8 98.63(12) . 1_565
O6 Tb1 C8 137.03(11) 5_675 1_565
O5 Tb1 C8 73.33(11) . 1_565
O3 Tb1 C8 26.60(11) 1_565 1_565
O2 Tb1 C8 106.62(11) 7_565 1_565
O4 Tb1 C8 26.62(11) 1_565 1_565
O1 Tb1 C8 99.76(11) 7_565 1_565
O2W Tb1 C1 76.89(11) . 7_565
O1 Tb1 C1 89.38(11) . 7_565
O1W Tb1 C1 153.69(12) . 7_565
O6 Tb1 C1 95.11(11) 5_675 7_565
O5 Tb1 C1 97.73(12) . 7_565
O3 Tb1 C1 131.86(11) 1_565 7_565
O2 Tb1 C1 25.36(10) 7_565 7_565
O4 Tb1 C1 78.66(11) 1_565 7_565
O1 Tb1 C1 26.00(10) 7_565 7_565
C8 Tb1 C1 105.28(12) 1_565 7_565
O2 C1 O1 119.4(4) . .
O2 C1 C2 120.3(4) . .
O1 C1 C2 120.0(4) . .
O2 C1 Tb1 56.5(2) . 7_565
O1 C1 Tb1 63.0(2) . 7_565
C2 C1 Tb1 172.1(3) . 7_565
C3 C2 C7 119.9(4) . .
C3 C2 C1 115.6(4) . .
C7 C2 C1 124.5(4) . .
C4 C3 C2 120.2(5) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 120.1(4) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 120.3 . .
C6 C5 C4 120.0(4) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 119.7 . .
C5 C6 C7 121.5(5) . .
C5 C6 H6A 119.4 . .
C7 C6 H6A 119.1 . .
C6 C7 C2 118.2(4) . .
C6 C7 C8 120.1(4) . .
C2 C7 C8 121.8(4) . .
O4 C8 O3 119.7(4) . .
O4 C8 C7 120.5(4) . .
O3 C8 C7 119.9(4) . .
O4 C8 Tb1 60.3(2) . 1_545
O3 C8 Tb1 59.4(2) . 1_545
C7 C8 Tb1 177.9(3) . 1_545
O6 C9 O5 126.1(4) . .
O6 C9 C9 116.9(5) . 5_675
O5 C9 C9 116.9(5) . 5_675
Tb1 O1W H13B 128.9 . .
Tb1 O1W H13A 108.2 . .
H13B O1W H13A 122.6 . .
C1 O1 Tb1 152.2(3) . .
C1 O1 Tb1 91.0(2) . 7_565
Tb1 O1 Tb1 116.59(11) . 7_565
Tb1 O2W H11B 128.0 . .
Tb1 O2W H11A 109.6 . .
H11B O2W H11A 119.4 . .
C1 O2 Tb1 98.2(3) . 7_565
C8 O3 Tb1 94.0(3) . 1_545
C8 O4 Tb1 93.1(2) . 1_545
C9 O5 Tb1 118.7(3) . .
C9 O6 Tb1 120.5(3) . 5_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2W 2.364(3) .
Tb1 O1 2.374(3) .
Tb1 O1W 2.386(3) .
Tb1 O6 2.413(3) 5_675
Tb1 O5 2.441(3) .
Tb1 O3 2.443(3) 1_565
Tb1 O2 2.449(3) 7_565
Tb1 O4 2.461(3) 1_565
Tb1 O1 2.592(3) 7_565
Tb1 C8 2.830(4) 1_565
Tb1 C1 2.909(4) 7_565
C1 O2 1.259(5) .
C1 O1 1.275(5) .
C1 C2 1.496(6) .
C1 Tb1 2.909(4) 7_565
C2 C3 1.399(6) .
C2 C7 1.402(6) .
C3 C4 1.382(6) .
C3 H3A 0.9252 .
C4 C5 1.383(7) .
C4 H4A 0.9285 .
C5 C6 1.372(7) .
C5 H5A 0.9292 .
C6 C7 1.402(6) .
C6 H6A 0.9248 .
C7 C8 1.482(6) .
C8 O4 1.270(5) .
C8 O3 1.270(5) .
C8 Tb1 2.830(4) 1_545
C9 O6 1.241(5) .
C9 O5 1.264(5) .
C9 C9 1.532(9) 5_675
O1W H13B 0.6923 .
O1W H13A 0.8506 .
O1 Tb1 2.592(3) 7_565
O2W H11B 0.5613 .
O2W H11A 0.8573 .
O2 Tb1 2.449(3) 7_565
O3W H3WA 0.82(6) .
O3 Tb1 2.443(3) 1_545
O4 Tb1 2.461(3) 1_545
O6 Tb1 2.413(3) 5_675
