#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/11/7201125.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_7201125
loop_
_publ_author_name
'Biju, Silvanose'
'Reddy, M. L. P.'
'Cowley, Alan H.'
'Vasudevan, Kalyan V.'
_publ_section_title
;
 3-Phenyl-4-acyl-5-isoxazolonate complex of Tb3+ doped into
 poly-β-hydroxybutyrate matrix as a promising light-conversion
 molecular device
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5179
_journal_paper_doi               10.1039/b905304b
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C13 H13 N O3'
_chemical_formula_sum            'C13 H13 N O3'
_chemical_formula_weight         231.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   16.244(5)
_cell_length_b                   8.813(5)
_cell_length_c                   16.888(5)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.3
_cell_volume                     2417.7(17)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP 32 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare etal., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0020(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1643
_reflns_number_total             3086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905304b.txt
_cod_data_source_block           bijujan14
_cod_original_sg_symbol_Hall     -p2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7201125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.91384(10) 0.41667(19) 0.27450(8) 0.0697(5) Uani 1 1 d . . .
H1 H 0.9384 0.3213 0.2752 0.084 Uiso 1 1 calc R . .
C2 C 0.86054(12) 0.4584(2) 0.33409(9) 0.0850(6) Uani 1 1 d . . .
H2 H 0.8491 0.3912 0.3751 0.102 Uiso 1 1 calc R . .
C3 C 0.82424(12) 0.5995(2) 0.33296(10) 0.0884(6) Uani 1 1 d . . .
H3 H 0.7880 0.6274 0.3730 0.106 Uiso 1 1 calc R . .
C4 C 0.84147(12) 0.6991(2) 0.27285(11) 0.0829(5) Uani 1 1 d . . .
H4 H 0.8173 0.7948 0.2724 0.100 Uiso 1 1 calc R . .
C5 C 0.89428(10) 0.65764(18) 0.21333(9) 0.0656(4) Uani 1 1 d . . .
H5 H 0.9055 0.7253 0.1725 0.079 Uiso 1 1 calc R . .
C6 C 0.93086(8) 0.51692(15) 0.21345(7) 0.0513(4) Uani 1 1 d . . .
C7 C 0.98953(8) 0.47387(15) 0.15059(7) 0.0519(4) Uani 1 1 d . . .
C8 C 1.06318(9) 0.3661(2) 0.05206(9) 0.0653(4) Uani 1 1 d . . .
C9 C 0.98899(7) 0.34804(16) 0.09701(7) 0.0496(3) Uani 1 1 d . . .
C10 C 0.93455(8) 0.23591(16) 0.07845(7) 0.0533(4) Uani 1 1 d . . .
C11 C 0.85129(8) 0.21011(16) 0.11212(8) 0.0533(4) Uani 1 1 d . . .
H11 H 0.8407 0.2892 0.1516 0.064 Uiso 1 1 calc R . .
C12 C 0.78642(10) 0.2228(3) 0.04787(10) 0.0904(6) Uani 1 1 d . . .
H12A H 0.7908 0.3200 0.0225 0.136 Uiso 1 1 calc R . .
H12B H 0.7327 0.2125 0.0710 0.136 Uiso 1 1 calc R . .
H12C H 0.7947 0.1440 0.0094 0.136 Uiso 1 1 calc R . .
C13 C 0.84730(11) 0.0568(2) 0.15340(11) 0.0905(6) Uani 1 1 d . . .
H13A H 0.8562 -0.0225 0.1154 0.136 Uiso 1 1 calc R . .
H13B H 0.7941 0.0442 0.1773 0.136 Uiso 1 1 calc R . .
H13C H 0.8890 0.0519 0.1936 0.136 Uiso 1 1 calc R . .
N1 N 1.05405(9) 0.55838(15) 0.14068(8) 0.0770(4) Uani 1 1 d . . .
O1 O 1.10183(6) 0.49182(16) 0.07726(7) 0.0835(4) Uani 1 1 d . . .
O2 O 1.09032(7) 0.28742(17) -0.00216(6) 0.0895(4) Uani 1 1 d . . .
O3 O 0.95424(8) 0.13724(14) 0.02233(7) 0.0833(4) Uani 1 1 d . . .
H3A H 1.0065(13) 0.166(2) 0.0040(11) 0.110(6) 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'
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'
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
_geom_angle_publ_flag
C2 C1 C6 119.91(16) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.02(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.09(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.99(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.65(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.33(14) . . ?
C5 C6 C7 120.65(13) . . ?
C1 C6 C7 120.00(13) . . ?
N1 C7 C9 111.62(12) . . ?
N1 C7 C6 117.84(13) . . ?
C9 C7 C6 130.53(12) . . ?
O2 C8 O1 122.24(15) . . ?
O2 C8 C9 129.28(17) . . ?
O1 C8 C9 108.47(14) . . ?
C10 C9 C7 135.34(12) . . ?
C10 C9 C8 120.29(13) . . ?
C7 C9 C8 104.11(13) . . ?
O3 C10 C9 118.92(13) . . ?
O3 C10 C11 113.16(13) . . ?
C9 C10 C11 127.89(12) . . ?
C10 C11 C12 110.35(11) . . ?
C10 C11 C13 110.50(12) . . ?
C12 C11 C13 111.33(14) . . ?
C10 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 N1 O1 107.23(12) . . ?
C8 O1 N1 108.56(12) . . ?
C10 O3 H3A 106.3(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(2) . ?
C1 C6 1.386(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.4762(18) . ?
C7 N1 1.2967(17) . ?
C7 C9 1.4313(19) . ?
C8 O2 1.2301(19) . ?
C8 O1 1.343(2) . ?
C8 C9 1.4333(19) . ?
C9 C10 1.363(2) . ?
C10 O3 1.3254(16) . ?
C10 C11 1.4847(19) . ?
C11 C12 1.517(2) . ?
C11 C13 1.522(2) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N1 O1 1.4469(17) . ?
O3 H3A 0.94(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.94(2) 1.74(2) 2.6094(19) 153.4(18) .
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C7 -178.26(14) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C1 C6 C7 178.50(13) . . . . ?
C5 C6 C7 N1 57.66(18) . . . . ?
C1 C6 C7 N1 -120.63(16) . . . . ?
C5 C6 C7 C9 -123.81(16) . . . . ?
C1 C6 C7 C9 57.90(19) . . . . ?
N1 C7 C9 C10 -173.62(15) . . . . ?
C6 C7 C9 C10 7.8(3) . . . . ?
N1 C7 C9 C8 0.18(15) . . . . ?
C6 C7 C9 C8 -178.41(13) . . . . ?
O2 C8 C9 C10 -4.2(2) . . . . ?
O1 C8 C9 C10 174.30(13) . . . . ?
O2 C8 C9 C7 -179.17(16) . . . . ?
O1 C8 C9 C7 -0.65(15) . . . . ?
C7 C9 C10 O3 178.09(14) . . . . ?
C8 C9 C10 O3 5.1(2) . . . . ?
C7 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C11 -172.84(13) . . . . ?
O3 C10 C11 C12 -59.91(17) . . . . ?
C9 C10 C11 C12 118.09(17) . . . . ?
O3 C10 C11 C13 63.65(17) . . . . ?
C9 C10 C11 C13 -118.36(16) . . . . ?
C9 C7 N1 O1 0.33(16) . . . . ?
C6 C7 N1 O1 179.12(10) . . . . ?
O2 C8 O1 N1 179.51(13) . . . . ?
C9 C8 O1 N1 0.87(16) . . . . ?
C7 N1 O1 C8 -0.76(16) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653600
