#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329111.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_4329111
loop_
_publ_author_name
'Sudip Mohapatra'
'Sangita Adhikari'
'Hiranya Riju'
'Tapas Kumar Maji'
_publ_section_title
;
 Terbium(III), Europium(III), and Mixed Terbium(III)-Europium(III)
 Mucicate Frameworks: Hydrophilicity and Stoichiometry-Dependent Color
 Tunability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4891
_journal_page_last               4893
_journal_paper_doi               10.1021/ic300237e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C7 H12 O12 Tb'
_chemical_formula_weight         447.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-01-18 # Formatted by publCIF
;
_cell_angle_alpha                98.523(4)
_cell_angle_beta                 112.604(4)
_cell_angle_gamma                108.548(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5574(8)
_cell_length_b                   8.8061(8)
_cell_length_c                   9.8454(9)
_cell_measurement_temperature    293(2)
_cell_volume                     617.57(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4837
_diffrn_reflns_theta_full        23.89
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    5.788
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0439
_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)+(0.0731P)²+0.6324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                1664
_reflns_number_total             1897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300237e_si_002_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        617.57(10)
_cod_original_formula_sum        C7H12TbO12
_cod_database_code               4329111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.0669(15) 0.4858(13) 1.0715(12) 0.022(3) Uani 1 1 d .
C2 C 0.7291(15) 0.8125(14) 1.1427(12) 0.023(3) Uani 1 1 d .
C3 C 0.9020(15) 0.8510(13) 1.2896(13) 0.025(3) Uani 1 1 d .
H3 H 1.0116 0.9082 1.2766 0.030 Uiso 1 1 calc R
C4 C 0.9083(14) 0.9657(13) 1.4275(12) 0.022(2) Uani 1 1 d .
H4 H 0.8902 1.0624 1.3975 0.027 Uiso 1 1 calc R
C5 C 0.2928(15) 0.7004(12) 0.5955(12) 0.018(2) Uani 1 1 d .
C6 C 0.4633(15) 0.6602(14) 0.6296(12) 0.023(3) Uani 1 1 d .
H6 H 0.5717 0.7636 0.6568 0.027 Uiso 1 1 calc R
C7 C 0.4255(13) 0.5327(13) 0.4844(11) 0.017(2) Uani 1 1 d .
H7 H 0.4220 0.5886 0.4049 0.021 Uiso 1 1 calc R
O1 O 0.4938(10) 0.5968(9) 0.7578(8) 0.0216(17) Uani 1 1 d .
O2 O 0.2182(11) 0.6774(10) 0.6818(9) 0.0269(18) Uani 1 1 d .
O3 O 0.2092(10) 0.4751(10) 1.0682(9) 0.0259(18) Uani 1 1 d .
O4 O 0.6047(9) 0.6591(8) 1.0833(8) 0.0187(16) Uani 1 1 d .
O6 O 0.7153(13) 0.9246(11) 1.0863(11) 0.055(3) Uani 1 1 d .
O5W O 0.3177(13) 0.8182(10) 1.0202(10) 0.040(2) Uani 1 1 d .
O7 O 0.0185(10) 0.4701(10) 1.1756(8) 0.0245(18) Uani 1 1 d .
O8 O 0.9024(10) 0.6974(9) 1.3176(8) 0.0242(17) Uani 1 1 d .
O9 O 0.7580(10) 0.8806(9) 1.4573(9) 0.0268(18) Uani 1 1 d .
O10 O 0.2391(10) 0.7496(9) 0.4811(9) 0.0261(18) Uani 1 1 d .
O11 O 0.2498(10) 0.3928(9) 0.4259(9) 0.0282(18) Uani 1 1 d .
O12W O 0.4170(12) 0.9011(11) 1.3198(10) 0.045(2) Uani 1 1 d .
Tb1 Tb 0.29770(6) 0.56613(6) 0.88088(5) 0.0158(2) 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'
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
O7 C1 O3 127.1(10) . .
O7 C1 C1 116.3(12) . 2_567
O3 C1 C1 116.6(11) . 2_567
O6 C2 O4 123.9(10) . .
O6 C2 C3 119.2(10) . .
O4 C2 C3 116.9(9) . .
O8 C3 C2 109.0(9) . .
O8 C3 C4 110.0(9) . .
C2 C3 C4 110.5(9) . .
O9 C4 C4 110.9(11) . 2_778
O9 C4 C3 110.5(8) . .
C4 C4 C3 113.6(11) 2_778 .
O10 C5 O2 125.8(10) . .
O10 C5 C6 116.3(9) . .
O2 C5 C6 117.8(9) . .
O1 C6 C7 112.5(9) . .
O1 C6 C5 107.1(8) . .
C7 C6 C5 108.7(9) . .
O11 C7 C7 108.7(10) . 2_666
O11 C7 C6 110.7(8) . .
C7 C7 C6 111.8(10) 2_666 .
C6 O1 Tb1 122.1(6) . .
C5 O2 Tb1 126.9(7) . .
C1 O3 Tb1 119.1(6) . .
C2 O4 Tb1 125.4(6) . .
C2 O4 Tb1 118.9(6) . 2_667
Tb1 O4 Tb1 113.2(3) . 2_667
C1 O7 Tb1 118.2(7) . 2_567
C3 O8 Tb1 121.0(6) . 2_667
O2 Tb1 O5W 82.2(3) . .
O2 Tb1 O4 124.5(3) . .
O5W Tb1 O4 82.2(3) . .
O2 Tb1 O8 84.1(3) . 2_667
O5W Tb1 O8 146.0(3) . 2_667
O4 Tb1 O8 130.7(2) . 2_667
O2 Tb1 O1 65.9(2) . .
O5W Tb1 O1 115.7(3) . .
O4 Tb1 O1 74.1(2) . .
O8 Tb1 O1 86.2(2) 2_667 .
O2 Tb1 O3 143.6(3) . .
O5W Tb1 O3 79.4(3) . .
O4 Tb1 O3 83.7(2) . .
O8 Tb1 O3 94.0(3) 2_667 .
O1 Tb1 O3 150.4(2) . .
O2 Tb1 O4 133.6(2) . 2_667
O5W Tb1 O4 141.7(3) . 2_667
O4 Tb1 O4 66.8(3) . 2_667
O8 Tb1 O4 65.0(2) 2_667 2_667
O1 Tb1 O4 77.8(2) . 2_667
O3 Tb1 O4 75.6(2) . 2_667
O2 Tb1 O7 77.6(2) . 2_567
O5W Tb1 O7 72.7(3) . 2_567
O4 Tb1 O7 144.1(2) . 2_567
O8 Tb1 O7 74.0(3) 2_667 2_567
O1 Tb1 O7 140.1(2) . 2_567
O3 Tb1 O7 67.0(2) . 2_567
O4 Tb1 O7 121.2(2) 2_667 2_567
O2 Tb1 Tb1 138.83(18) . 2_667
O5W Tb1 Tb1 113.0(2) . 2_667
O4 Tb1 Tb1 33.58(16) . 2_667
O8 Tb1 Tb1 97.69(17) 2_667 2_667
O1 Tb1 Tb1 73.15(16) . 2_667
O3 Tb1 Tb1 77.55(18) . 2_667
O4 Tb1 Tb1 33.18(16) 2_667 2_667
O7 Tb1 Tb1 142.58(16) 2_567 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O7 1.254(13) .
C1 O3 1.263(13) .
C1 C1 1.55(2) 2_567
C2 O6 1.218(12) .
C2 O4 1.293(12) .
C2 C3 1.513(15) .
C3 O8 1.421(13) .
C3 C4 1.539(15) .
C4 O9 1.430(12) .
C4 C4 1.51(2) 2_778
C5 O10 1.241(12) .
C5 O2 1.247(12) .
C5 C6 1.534(15) .
C6 O1 1.421(12) .
C6 C7 1.532(14) .
C7 O11 1.434(12) .
C7 C7 1.51(2) 2_666
O1 Tb1 2.394(7) .
O2 Tb1 2.288(7) .
O3 Tb1 2.396(7) .
O4 Tb1 2.381(7) .
O4 Tb1 2.406(7) 2_667
O5W Tb1 2.348(8) .
O7 Tb1 2.444(7) 2_567
O8 Tb1 2.386(7) 2_667
Tb1 O8 2.386(7) 2_667
Tb1 O4 2.406(7) 2_667
Tb1 O7 2.444(7) 2_567
Tb1 Tb1 3.9973(10) 2_667
