#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500328.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_4500328
loop_
_publ_author_name
'Sarma, Rupam'
'Deka, Himangshu'
'Boudalis, Athanassios K.'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Coordination Polymers of Lanthanide(III): Toward Encapsulation of
 Well-Defined Assembly of Guest Molecules
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              547
_journal_paper_doi               10.1021/cg101432k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C38 H33 N2 O12 Tb'
_chemical_formula_weight         868.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c 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            4
_cell_length_a                   17.7423(5)
_cell_length_b                   19.7457(5)
_cell_length_c                   10.0389(3)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.55
_cell_volume                     3516.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            28661
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0194
_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)+(0.0222P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                2382
_reflns_number_total             3244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101432k_si_008.cif
_cod_data_source_block           tb
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4500328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
O5 O 0.21973(9) 0.67141(8) 0.62685(17) 0.0357(4) Uani 1 1 d .
Tb1 Tb 0.2500 0.7500 0.968620(15) 0.02078(6) Uani 1 2 d S
C1 C 0.20450(12) 0.63659(11) 0.7280(2) 0.0250(5) Uani 1 1 d .
C2 C 0.19288(12) 0.56196(11) 0.7048(2) 0.0251(5) Uani 1 1 d .
C3 C 0.15409(14) 0.52241(12) 0.7966(3) 0.0354(6) Uani 1 1 d .
H3 H 0.1368 0.5413 0.8758 0.042 Uiso 1 1 calc R
C4 C 0.14145(17) 0.45453(14) 0.7690(3) 0.0488(8) Uani 1 1 d .
H4 H 0.1146 0.4281 0.8292 0.059 Uiso 1 1 calc R
C7 C 0.21967(14) 0.53235(12) 0.5892(3) 0.0353(6) Uani 1 1 d .
H7 H 0.2461 0.5584 0.5278 0.042 Uiso 1 1 calc R
C6 C 0.20743(16) 0.46442(13) 0.5644(3) 0.0475(7) Uani 1 1 d .
H6 H 0.2259 0.4449 0.4868 0.057 Uiso 1 1 calc R
C5 C 0.16824(16) 0.42593(13) 0.6537(3) 0.0533(8) Uani 1 1 d .
H5 H 0.1597 0.3803 0.6363 0.064 Uiso 1 1 calc R
C12 C 0.06318(14) 0.85472(12) 1.0033(3) 0.0342(6) Uani 1 1 d .
H12 H 0.0623 0.8145 1.0516 0.041 Uiso 1 1 calc R
C9 C 0.06198(13) 0.97062(11) 0.8582(3) 0.0372(6) Uani 1 1 d .
H9 H 0.0616 1.0094 0.8057 0.045 Uiso 1 1 calc R
C10 C 0.02136(13) 0.97010(11) 0.9758(2) 0.0284(6) Uani 1 1 d .
C8 C 0.10273(14) 0.91548(12) 0.8170(3) 0.0357(6) Uani 1 1 d .
H8 H 0.1295 0.9173 0.7374 0.043 Uiso 1 1 calc R
C11 C 0.02255(14) 0.90990(12) 1.0471(3) 0.0352(6) Uani 1 1 d .
H11 H -0.0046 0.9067 1.1260 0.042 Uiso 1 1 calc R
N1 N 0.10402(10) 0.85889(9) 0.89115(19) 0.0263(5) Uani 1 1 d .
C14 C 0.01566(16) 0.39874(14) 0.0550(3) 0.0441(7) Uani 1 1 d .
C15 C 0.05533(14) 0.34891(13) 0.1422(3) 0.0429(7) Uani 1 1 d .
C20 C 0.01877(17) 0.28942(15) 0.1802(3) 0.0535(8) Uani 1 1 d .
H20 H -0.0290 0.2800 0.1468 0.064 Uiso 1 1 calc R
C16 C 0.12699(16) 0.36174(16) 0.1919(3) 0.0613(10) Uani 1 1 d .
H16 H 0.1518 0.4014 0.1683 0.074 Uiso 1 1 calc R
C17 C 0.1616(2) 0.3162(2) 0.2759(4) 0.0851(13) Uani 1 1 d .
H17 H 0.2103 0.3244 0.3061 0.102 Uiso 1 1 calc R
C19 C 0.0524(2) 0.24457(16) 0.2662(4) 0.0670(10) Uani 1 1 d .
H19 H 0.0273 0.2053 0.2915 0.080 Uiso 1 1 calc R
C18 C 0.1239(2) 0.25815(18) 0.3153(5) 0.0838(13) Uani 1 1 d .
H18 H 0.1466 0.2283 0.3747 0.101 Uiso 1 1 calc R
O1 O 0.19829(9) 0.65990(8) 0.84359(18) 0.0353(4) Uani 1 1 d .
O4 O 0.14460(8) 0.80523(7) 0.85085(17) 0.0305(4) Uani 1 1 d .
O6 O 0.13386(10) 0.71539(9) 1.0785(2) 0.0314(4) Uani 1 1 d D
O2 O 0.03914(11) 0.46024(9) 0.0656(2) 0.0539(5) Uani 1 1 d .
H2 H 0.0150 0.4846 0.0151 0.081 Uiso 0.50 1 calc PR
O3 O -0.03642(13) 0.38192(11) -0.0185(2) 0.0634(6) Uani 1 1 d .
H6A H 0.1370(12) 0.7107(13) 1.1567(17) 0.032(8) Uiso 1 1 d D
H6B H 0.1046(13) 0.6862(11) 1.053(3) 0.047(9) Uiso 1 1 d 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'
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
C1 O5 Tb1 169.96(17) . 7_575
O5 Tb1 O5 91.91(9) 7_576 8_656
O5 Tb1 O1 142.14(6) 7_576 .
O5 Tb1 O1 87.09(6) 8_656 .
O5 Tb1 O1 87.09(6) 7_576 2_565
O5 Tb1 O1 142.14(6) 8_656 2_565
O1 Tb1 O1 115.82(9) . 2_565
O5 Tb1 O6 72.14(6) 7_576 2_565
O5 Tb1 O6 71.14(6) 8_656 2_565
O1 Tb1 O6 141.31(6) . 2_565
O1 Tb1 O6 72.59(6) 2_565 2_565
O5 Tb1 O6 71.14(6) 7_576 .
O5 Tb1 O6 72.14(6) 8_656 .
O1 Tb1 O6 72.59(6) . .
O1 Tb1 O6 141.31(6) 2_565 .
O6 Tb1 O6 126.12(10) 2_565 .
O5 Tb1 O4 81.65(6) 7_576 .
O5 Tb1 O4 144.27(6) 8_656 .
O1 Tb1 O4 77.52(5) . .
O1 Tb1 O4 72.95(5) 2_565 .
O6 Tb1 O4 137.27(6) 2_565 .
O6 Tb1 O4 72.53(6) . .
O5 Tb1 O4 144.27(6) 7_576 2_565
O5 Tb1 O4 81.65(6) 8_656 2_565
O1 Tb1 O4 72.95(5) . 2_565
O1 Tb1 O4 77.52(5) 2_565 2_565
O6 Tb1 O4 72.53(6) 2_565 2_565
O6 Tb1 O4 137.27(6) . 2_565
O4 Tb1 O4 122.72(7) . 2_565
O1 C1 O5 124.5(2) . .
O1 C1 C2 119.4(2) . .
O5 C1 C2 116.1(2) . .
C7 C2 C3 119.3(2) . .
C7 C2 C1 119.8(2) . .
C3 C2 C1 121.0(2) . .
C4 C3 C2 119.3(2) . .
C5 C4 C3 120.7(3) . .
C6 C7 C2 120.5(3) . .
C5 C6 C7 120.2(3) . .
C6 C5 C4 120.0(2) . .
N1 C12 C11 120.1(2) . .
C8 C9 C10 121.8(2) . .
C9 C10 C11 116.0(2) . .
C9 C10 C10 122.7(3) . 5_577
C11 C10 C10 121.3(3) . 5_577
N1 C8 C9 120.2(2) . .
C12 C11 C10 121.4(2) . .
C12 N1 C8 120.5(2) . .
C12 N1 O4 119.60(19) . .
C8 N1 O4 119.88(19) . .
O3 C14 O2 123.2(3) . .
O3 C14 C15 121.9(3) . .
O2 C14 C15 114.9(2) . .
C16 C15 C20 118.7(3) . .
C16 C15 C14 121.5(3) . .
C20 C15 C14 119.7(3) . .
C19 C20 C15 120.9(3) . .
C17 C16 C15 120.6(3) . .
C16 C17 C18 120.1(3) . .
C20 C19 C18 119.7(3) . .
C17 C18 C19 120.0(4) . .
C1 O1 Tb1 137.26(15) . .
N1 O4 Tb1 127.64(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C1 1.256(3) .
O5 Tb1 2.2847(16) 7_575
Tb1 O5 2.2847(16) 7_576
Tb1 O5 2.2847(16) 8_656
Tb1 O1 2.3626(16) .
Tb1 O1 2.3626(16) 2_565
Tb1 O6 2.4351(18) 2_565
Tb1 O6 2.4351(18) .
Tb1 O4 2.4667(15) .
Tb1 O4 2.4667(15) 2_565
C1 O1 1.253(3) .
C1 C2 1.506(3) .
C2 C7 1.383(3) .
C2 C3 1.391(3) .
C3 C4 1.387(4) .
C4 C5 1.373(4) .
C7 C6 1.381(3) .
C6 C5 1.365(4) .
C12 N1 1.341(3) .
C12 C11 1.378(3) .
C9 C8 1.371(3) .
C9 C10 1.383(3) .
C10 C11 1.388(3) .
C10 C10 1.485(4) 5_577
C8 N1 1.343(3) .
N1 O4 1.343(2) .
C14 O3 1.228(3) .
C14 O2 1.288(3) .
C14 C15 1.493(4) .
C15 C16 1.389(4) .
C15 C20 1.395(4) .
C20 C19 1.373(4) .
C16 C17 1.377(5) .
C17 C18 1.384(5) .
C19 C18 1.388(5) .
