#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029900.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_7029900
loop_
_publ_author_name
'Raphael, Shyni'
'Reddy, M. L. P.'
'Vasudevan, Kalyan V.'
'Cowley, Alan H.'
_publ_section_title
;
 Synthesis, crystal structure and photophysical properties of lanthanide
 coordination polymers of 4-[4-(9H-carbazol-9-yl)butoxy]benzoate: the
 effect of bidentate nitrogen donors on luminescence.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14671
_journal_page_last               14682
_journal_paper_doi               10.1039/c2dt31827j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C69 H60 N3 O9 Tb'
_chemical_formula_sum            'C69 H60 N3 O9 Tb'
_chemical_formula_weight         1234.18
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                117.220(17)
_cell_angle_beta                 117.220(17)
_cell_angle_gamma                117.220(17)
_cell_formula_units_Z            2
_cell_length_a                   18.865(2)
_cell_length_b                   18.865(2)
_cell_length_c                   18.865(2)
_cell_measurement_reflns_used    10562
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2856(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material
'WinGX (Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838)'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16805
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  .949
_exptl_absorpt_correction_T_min  .925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0204P)²+3.0007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2210
_reflns_number_total             3450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31827j.txt
_cod_data_source_block           sbkv195b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2855.9(48)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7029900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 1.1950(5) 1.2241(5) 0.3371(5) 0.0406(11) Uani 1 1 d .
C2 C 1.1650(5) 1.2271(5) 0.3977(5) 0.0344(11) Uani 1 1 d .
C3 C 1.2805(5) 1.3474(5) 0.5495(5) 0.0433(12) Uani 1 1 d .
H3 H 1.3772 1.4280 0.6136 0.052 Uiso 1 1 calc R
C4 C 1.2539(5) 1.3491(5) 0.6060(5) 0.0481(12) Uani 1 1 d .
H4 H 1.3325 1.4308 0.7081 0.058 Uiso 1 1 calc R
C5 C 1.1105(5) 1.2297(5) 0.5122(5) 0.0408(12) Uani 1 1 d .
C6 C 0.9934(5) 1.1108(5) 0.3609(5) 0.0462(12) Uani 1 1 d .
H6 H 0.8966 1.0316 0.2972 0.055 Uiso 1 1 calc R
C7 C 1.0219(5) 1.1108(5) 0.3052(5) 0.0427(12) Uani 1 1 d .
H7 H 0.9431 1.0307 0.2032 0.051 Uiso 1 1 calc R
C8 C 0.9528(6) 1.1176(6) 0.4891(6) 0.0601(14) Uani 1 1 d .
H8A H 0.9030 1.0257 0.4141 0.072 Uiso 1 1 calc R
H8B H 0.8940 1.1112 0.4397 0.072 Uiso 1 1 calc R
C9 C 0.9700(6) 1.1427(7) 0.5881(7) 0.0693(16) Uani 1 1 d .
H9A H 0.8724 1.0625 0.5281 0.083 Uiso 1 1 calc R
H9B H 1.0184 1.2341 0.6611 0.083 Uiso 1 1 calc R
C10 C 1.0592(5) 1.1517(6) 0.6688(6) 0.0595(15) Uani 1 1 d .
H10A H 1.0201 1.1103 0.6792 0.071 Uiso 1 1 calc R
H10B H 1.0453 1.0909 0.6081 0.071 Uiso 1 1 calc R
C11 C 1.2238(6) 1.3073(6) 0.8208(6) 0.0592(14) Uani 1 1 d .
H11A H 1.2589 1.3579 0.8151 0.071 Uiso 1 1 calc R
H11B H 1.2402 1.3615 0.8890 0.071 Uiso 1 1 calc R
C12 C 1.3315(5) 1.2963(5) 0.9506(5) 0.0446(12) Uani 1 1 d .
C13 C 1.2935(5) 1.2959(5) 0.9980(5) 0.0520(13) Uani 1 1 d .
H13 H 1.2475 1.3066 0.9853 0.062 Uiso 1 1 calc R
C14 C 1.3261(5) 1.2791(5) 1.0647(5) 0.0539(14) Uani 1 1 d .
H14 H 1.3026 1.2801 1.0987 0.065 Uiso 1 1 calc R
C15 C 1.3928(5) 1.2608(5) 1.0829(5) 0.0510(13) Uani 1 1 d .
H15 H 1.4108 1.2471 1.1261 0.061 Uiso 1 1 calc R
C16 C 1.4327(5) 1.2629(5) 1.0368(5) 0.0467(12) Uani 1 1 d .
H16 H 1.4782 1.2516 1.0496 0.056 Uiso 1 1 calc R
C17 C 1.4033(5) 1.2822(5) 0.9709(5) 0.0402(12) Uani 1 1 d .
C18 C 1.4280(5) 1.2883(5) 0.9104(5) 0.0461(13) Uani 1 1 d .
C19 C 1.4931(5) 1.2839(5) 0.8985(5) 0.0565(14) Uani 1 1 d .
H19 H 1.5348 1.2753 0.9363 0.068 Uiso 1 1 calc R
C20 C 1.4972(6) 1.2923(6) 0.8313(6) 0.0582(14) Uani 1 1 d .
H20 H 1.5403 1.2877 0.8227 0.070 Uiso 1 1 calc R
C21 C 1.4372(6) 1.3075(6) 0.7761(6) 0.0656(16) Uani 1 1 d .
H21 H 1.4420 1.3143 0.7322 0.079 Uiso 1 1 calc R
C22 C 1.3705(6) 1.3127(5) 0.7850(5) 0.0595(15) Uani 1 1 d .
H22 H 1.3293 1.3215 0.7470 0.071 Uiso 1 1 calc R
C23 C 1.3675(5) 1.3041(5) 0.8538(5) 0.0494(12) Uani 1 1 d .
N1 N 1.3094(4) 1.3083(4) 0.8784(4) 0.0521(10) Uani 1 1 d .
O1 O 1.3279(3) 1.3301(3) 0.4268(3) 0.0484(8) Uani 1 1 d .
O2 O 1.0871(3) 1.1149(3) 0.1983(3) 0.0470(8) Uani 1 1 d .
O3 O 1.0971(4) 1.2394(3) 0.5801(4) 0.0505(9) Uani 1 1 d .
Tb1 Tb 1.5000 1.5000 0.5000 0.03698(18) Uani 1 6 d S
Tb2 Tb 1.0000 1.0000 0.0000 0.03440(18) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1720 4.1540 '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
O1 C1 O2 122.7(4) . .
O1 C1 C2 118.2(4) . .
O2 C1 C2 119.1(4) . .
C7 C2 C3 118.2(4) . .
C7 C2 C1 121.3(4) . .
C3 C2 C1 120.5(4) . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.4(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
O3 C5 C6 124.5(4) . .
O3 C5 C4 115.7(4) . .
C6 C5 C4 119.9(5) . .
C5 C6 C7 119.1(4) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 121.6(4) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
O3 C8 C9 107.9(5) . .
O3 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
O3 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C8 C9 C10 113.9(4) . .
C8 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
C8 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C11 C10 C9 114.3(5) . .
C11 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N1 C11 C10 112.4(4) . .
N1 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
N1 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
C13 C12 N1 129.5(5) . .
C13 C12 C17 121.8(5) . .
N1 C12 C17 108.6(4) . .
C14 C13 C12 117.6(5) . .
C14 C13 H13 121.2 . .
C12 C13 H13 121.2 . .
C13 C14 C15 122.3(5) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 120.1(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 118.9(5) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C16 C17 C12 119.2(5) . .
C16 C17 C18 133.3(5) . .
C12 C17 C18 107.5(4) . .
C19 C18 C23 118.2(5) . .
C19 C18 C17 135.8(5) . .
C23 C18 C17 106.0(4) . .
C18 C19 C20 120.7(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C21 120.3(5) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C22 C21 C20 121.5(5) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 117.3(5) . .
C21 C22 H22 121.4 . .
C23 C22 H22 121.4 . .
N1 C23 C22 128.8(5) . .
N1 C23 C18 109.2(4) . .
C22 C23 C18 122.0(5) . .
C12 N1 C23 108.7(4) . .
C12 N1 C11 126.3(4) . .
C23 N1 C11 124.5(4) . .
C1 O1 Tb1 148.1(3) . .
C1 O2 Tb2 150.0(3) . .
C5 O3 C8 118.2(4) . .
O1 Tb1 O1 91.00(16) 6_877 2_654
O1 Tb1 O1 89.00(16) 6_877 4_886
O1 Tb1 O1 91.00(16) 2_654 4_886
O1 Tb1 O1 91.00(16) 6_877 .
O1 Tb1 O1 89.00(16) 2_654 .
O1 Tb1 O1 180.000(1) 4_886 .
O1 Tb1 O1 89.00(16) 6_877 5_787
O1 Tb1 O1 180.000(2) 2_654 5_787
O1 Tb1 O1 89.00(16) 4_886 5_787
O1 Tb1 O1 91.00(16) . 5_787
O1 Tb1 O1 180.000(1) 6_877 3_564
O1 Tb1 O1 89.00(16) 2_654 3_564
O1 Tb1 O1 91.00(16) 4_886 3_564
O1 Tb1 O1 89.00(16) . 3_564
O1 Tb1 O1 91.00(16) 5_787 3_564
O2 Tb2 O2 88.70(16) 2_654 6_766
O2 Tb2 O2 91.30(16) 2_654 3_564
O2 Tb2 O2 180.00(14) 6_766 3_564
O2 Tb2 O2 91.30(16) 2_654 .
O2 Tb2 O2 88.70(16) 6_766 .
O2 Tb2 O2 91.30(16) 3_564 .
O2 Tb2 O2 88.70(16) 2_654 4_775
O2 Tb2 O2 91.30(16) 6_766 4_775
O2 Tb2 O2 88.70(16) 3_564 4_775
O2 Tb2 O2 180.0(3) . 4_775
O2 Tb2 O2 180.00(14) 2_654 5_676
O2 Tb2 O2 91.30(16) 6_766 5_676
O2 Tb2 O2 88.70(16) 3_564 5_676
O2 Tb2 O2 88.70(16) . 5_676
O2 Tb2 O2 91.30(16) 4_775 5_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.259(6) .
C1 O2 1.264(6) .
C1 C2 1.479(6) .
C2 C7 1.385(6) .
C2 C3 1.387(6) .
C3 C4 1.365(6) .
C3 H3 0.9300 .
C4 C5 1.387(7) .
C4 H4 0.9300 .
C5 O3 1.365(5) .
C5 C6 1.378(7) .
C6 C7 1.383(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.425(6) .
C8 C9 1.521(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.529(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.516(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N1 1.462(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.379(6) .
C12 N1 1.389(6) .
C12 C17 1.413(6) .
C13 C14 1.377(7) .
C13 H13 0.9300 .
C14 C15 1.391(7) .
C14 H14 0.9300 .
C15 C16 1.388(6) .
C15 H15 0.9300 .
C16 C17 1.398(6) .
C16 H16 0.9300 .
C17 C18 1.447(7) .
C18 C19 1.376(6) .
C18 C23 1.419(6) .
C19 C20 1.379(7) .
C19 H19 0.9300 .
C20 C21 1.393(7) .
C20 H20 0.9300 .
C21 C22 1.383(7) .
C21 H21 0.9300 .
C22 C23 1.400(7) .
C22 H22 0.9300 .
C23 N1 1.393(6) .
O1 Tb1 2.247(4) .
O2 Tb2 2.256(3) .
Tb1 O1 2.247(4) 6_877
Tb1 O1 2.247(4) 2_654
Tb1 O1 2.247(4) 4_886
Tb1 O1 2.247(4) 5_787
Tb1 O1 2.247(4) 3_564
Tb2 O2 2.256(3) 2_654
Tb2 O2 2.256(3) 6_766
Tb2 O2 2.256(3) 3_564
Tb2 O2 2.256(3) 4_775
Tb2 O2 2.256(3) 5_676
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 -176.8(4) .
O2 C1 C2 C7 2.2(6) .
O1 C1 C2 C3 3.2(6) .
O2 C1 C2 C3 -177.8(4) .
C7 C2 C3 C4 1.8(7) .
C1 C2 C3 C4 -178.2(4) .
C2 C3 C4 C5 0.3(7) .
C3 C4 C5 O3 176.8(4) .
C3 C4 C5 C6 -2.3(7) .
O3 C5 C6 C7 -176.9(4) .
C4 C5 C6 C7 2.1(7) .
C5 C6 C7 C2 0.1(7) .
C3 C2 C7 C6 -2.0(7) .
C1 C2 C7 C6 178.0(4) .
O3 C8 C9 C10 -60.8(6) .
C8 C9 C10 C11 91.6(6) .
C9 C10 C11 N1 -166.0(4) .
N1 C12 C13 C14 178.6(5) .
C17 C12 C13 C14 -0.9(7) .
C12 C13 C14 C15 -1.0(7) .
C13 C14 C15 C16 1.7(8) .
C14 C15 C16 C17 -0.6(7) .
C15 C16 C17 C12 -1.2(7) .
C15 C16 C17 C18 -179.3(5) .
C13 C12 C17 C16 2.0(7) .
N1 C12 C17 C16 -177.7(4) .
C13 C12 C17 C18 -179.4(5) .
N1 C12 C17 C18 0.9(5) .
C16 C17 C18 C19 -3.1(10) .
C12 C17 C18 C19 178.5(6) .
C16 C17 C18 C23 177.6(5) .
C12 C17 C18 C23 -0.8(5) .
C23 C18 C19 C20 -1.0(8) .
C17 C18 C19 C20 179.8(6) .
C18 C19 C20 C21 0.9(8) .
C19 C20 C21 C22 -0.9(8) .
C20 C21 C22 C23 0.9(8) .
C21 C22 C23 N1 179.3(5) .
C21 C22 C23 C18 -1.0(8) .
C19 C18 C23 N1 -179.1(4) .
C17 C18 C23 N1 0.3(5) .
C19 C18 C23 C22 1.0(7) .
C17 C18 C23 C22 -179.5(5) .
C13 C12 N1 C23 179.6(5) .
C17 C12 N1 C23 -0.8(5) .
C13 C12 N1 C11 -7.3(8) .
C17 C12 N1 C11 172.3(4) .
C22 C23 N1 C12 -179.9(5) .
C18 C23 N1 C12 0.3(5) .
C22 C23 N1 C11 6.8(8) .
C18 C23 N1 C11 -173.0(4) .
C10 C11 N1 C12 -83.0(6) .
C10 C11 N1 C23 89.1(6) .
O2 C1 O1 Tb1 48.5(8) .
C2 C1 O1 Tb1 -132.5(5) .
O1 C1 O2 Tb2 -3.1(9) .
C2 C1 O2 Tb2 178.0(4) .
C6 C5 O3 C8 1.2(7) .
C4 C5 O3 C8 -177.8(4) .
C9 C8 O3 C5 169.9(4) .
C1 O1 Tb1 O1 -174.8(5) 6_877
C1 O1 Tb1 O1 -83.8(5) 2_654
C1 O1 Tb1 O1 26(100) 4_886
C1 O1 Tb1 O1 96.2(5) 5_787
C1 O1 Tb1 O1 5.2(5) 3_564
C1 O2 Tb2 O2 35.1(6) 2_654
C1 O2 Tb2 O2 123.8(5) 6_766
C1 O2 Tb2 O2 -56.2(5) 3_564
C1 O2 Tb2 O2 -45(100) 4_775
C1 O2 Tb2 O2 -144.9(6) 5_676
