#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332623
loop_
_publ_author_name
'Chen, Banglin'
'Yang, Yu'
'Zapata, Fatima'
'Qian, Guodong'
'Luo, Yongshi'
'Zhang, Jiahua'
'Lobkovsky, Emil B.'
_publ_section_title
;
 Enhanced Near-Infrared−Luminescence in an Erbium
 Tetrafluoroterephthalate Framework
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8882
_journal_page_last               8886
_journal_paper_doi               10.1021/ic060568u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C15 H15 Er N O8'
_chemical_formula_weight         504.54
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.722(2)
_cell_angle_beta                 71.281(2)
_cell_angle_gamma                81.148(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5247(3)
_cell_length_b                   10.2004(3)
_cell_length_c                   10.8898(4)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.69
_cell_measurement_theta_min      2.23
_cell_volume                     804.08(5)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35405
_diffrn_reflns_theta_full        40.65
_diffrn_reflns_theta_max         40.65
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         9658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          1.312
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                8480
_reflns_number_total             9658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060568usup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4332623
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
Er1 Er -1.133624(6) 1.063737(5) 0.339630(5) 0.01152(2) Uani 1 1 d .
O1 O -0.94909(11) 0.99064(11) 0.16228(10) 0.01722(17) Uani 1 1 d .
O2 O -0.84675(11) 1.12732(10) 0.22681(10) 0.01482(15) Uani 1 1 d .
O3 O -1.17228(12) 1.24608(11) 0.12327(11) 0.01906(18) Uani 1 1 d .
O4 O -1.39372(12) 1.19312(10) 0.30907(10) 0.01734(17) Uani 1 1 d .
O5 O -0.98345(13) 0.87284(11) 0.47131(11) 0.02099(19) Uani 1 1 d .
O6 O -0.87473(14) 0.71820(12) 0.64001(12) 0.02156(19) Uani 1 1 d .
O7 O -1.28202(13) 0.90369(11) 0.32505(12) 0.02184(19) Uani 1 1 d .
O8 O -1.31485(13) 0.96712(12) 0.56924(11) 0.01907(18) Uani 1 1 d .
H8OB H -1.404(3) 0.928(2) 0.597(2) 0.036(6) Uiso 1 1 d .
H8OA H -1.282(3) 0.946(3) 0.627(2) 0.033(6) Uiso 1 1 d .
N1 N -1.35887(18) 0.73097(14) 0.28129(16) 0.0254(2) Uani 1 1 d .
C1 C -0.82742(15) 1.04854(13) 0.15915(13) 0.01343(19) Uani 1 1 d .
C2 C -0.65771(15) 1.02262(14) 0.07700(13) 0.01432(19) Uani 1 1 d .
C3 C -0.63460(16) 0.92804(15) 0.01181(15) 0.0174(2) Uani 1 1 d .
H3 H -0.721(3) 0.886(2) 0.016(2) 0.029(5) Uiso 1 1 d .
C4 C -0.52389(16) 1.09337(16) 0.06588(15) 0.0175(2) Uani 1 1 d .
H4 H -0.538(3) 1.158(3) 0.101(2) 0.036(6) Uiso 1 1 d .
C5 C -1.32183(16) 1.27020(14) 0.17857(14) 0.0148(2) Uani 1 1 d .
C6 C -1.41483(16) 1.39068(14) 0.08805(14) 0.0158(2) Uani 1 1 d .
C7 C -1.33444(18) 1.47229(16) -0.05568(15) 0.0214(3) Uani 1 1 d .
H7 H -1.213(3) 1.455(2) -0.090(2) 0.032(5) Uiso 1 1 d .
C8 C -1.41947(17) 1.58079(16) -0.14319(15) 0.0203(2) Uani 1 1 d .
H8 H -1.374(3) 1.630(2) -0.239(2) 0.028(5) Uiso 1 1 d .
C9 C -0.94274(16) 0.74469(14) 0.54485(14) 0.0151(2) Uani 1 1 d .
C10 C -0.97128(17) 0.61846(14) 0.52043(15) 0.0178(2) Uani 1 1 d .
C11 C -0.99635(19) 0.47982(15) 0.63385(16) 0.0205(2) Uani 1 1 d .
H11 H -0.985(2) 0.4642(19) 0.7307(19) 0.015(4) Uiso 1 1 d .
C12 C -1.02603(19) 0.36176(16) 0.61362(16) 0.0201(2) Uani 1 1 d .
H12 H -1.051(2) 0.2634(19) 0.6964(18) 0.013(4) Uiso 1 1 d .
C13 C -1.25627(19) 0.83044(16) 0.25520(17) 0.0216(3) Uani 1 1 d .
H13 H -1.158(3) 0.838(2) 0.177(2) 0.024(5) Uiso 1 1 d .
C14 C -1.3199(3) 0.6413(2) 0.2021(2) 0.0346(4) Uani 1 1 d .
H14C H -1.219(3) 0.670(2) 0.133(2) 0.025(5) Uiso 1 1 d .
H14B H -1.304(3) 0.537(3) 0.269(2) 0.035(6) Uiso 1 1 d .
H14A H -1.397(3) 0.652(2) 0.162(2) 0.037(6) Uiso 1 1 d .
C15 C -1.5148(2) 0.7087(2) 0.3925(3) 0.0403(4) Uani 1 1 d .
H15A H -1.4933 0.6825 0.4839 0.060 Uiso 1 1 calc R
H15B H -1.5750 0.6296 0.4002 0.060 Uiso 1 1 calc R
H15C H -1.5816 0.7989 0.3687 0.060 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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 Er1 O8 78.44(4) . .
O7 Er1 O5 91.69(4) . .
O8 Er1 O5 75.79(4) . .
O7 Er1 O6 148.95(4) . 2_376
O8 Er1 O6 89.73(4) . 2_376
O5 Er1 O6 113.30(4) . 2_376
O7 Er1 O3 89.78(4) . .
O8 Er1 O3 131.27(4) . .
O5 Er1 O3 152.45(4) . .
O6 Er1 O3 76.56(4) 2_376 .
O7 Er1 O1 74.86(4) . .
O8 Er1 O1 141.34(4) . .
O5 Er1 O1 77.56(4) . .
O6 Er1 O1 126.69(4) 2_376 .
O3 Er1 O1 76.29(3) . .
O7 Er1 O2 129.11(3) . .
O8 Er1 O2 138.55(3) . .
O5 Er1 O2 73.45(4) . .
O6 Er1 O2 77.82(4) 2_376 .
O3 Er1 O2 84.37(3) . .
O1 Er1 O2 54.60(3) . .
O7 Er1 O4 75.55(4) . .
O8 Er1 O4 76.69(3) . .
O5 Er1 O4 151.48(4) . .
O6 Er1 O4 73.80(4) 2_376 .
O3 Er1 O4 54.60(3) . .
O1 Er1 O4 121.70(3) . .
O2 Er1 O4 134.18(3) . .
O7 Er1 C1 101.56(4) . .
O8 Er1 C1 147.56(4) . .
O5 Er1 C1 71.77(4) . .
O6 Er1 C1 103.58(4) 2_376 .
O3 Er1 C1 80.98(3) . .
O1 Er1 C1 27.13(3) . .
O2 Er1 C1 27.59(3) . .
O4 Er1 C1 135.24(3) . .
O7 Er1 C5 82.95(4) . .
O8 Er1 C5 104.10(4) . .
O5 Er1 C5 174.52(4) . .
O6 Er1 C5 72.13(4) 2_376 .
O3 Er1 C5 27.18(4) . .
O1 Er1 C5 99.84(4) . .
O2 Er1 C5 109.10(4) . .
O4 Er1 C5 27.47(4) . .
C1 Er1 C5 108.11(4) . .
O7 Er1 O5 145.01(3) . 2_376
O8 Er1 O5 70.35(3) . 2_376
O5 Er1 O5 65.98(4) . 2_376
O6 Er1 O5 48.11(3) 2_376 2_376
O3 Er1 O5 122.68(3) . 2_376
O1 Er1 O5 121.95(3) . 2_376
O2 Er1 O5 72.08(3) . 2_376
O4 Er1 O5 111.00(3) . 2_376
C1 Er1 O5 96.61(3) . 2_376
C5 Er1 O5 119.27(3) . 2_376
O7 Er1 C9 157.61(4) . 2_376
O8 Er1 C9 80.36(4) . 2_376
O5 Er1 C9 90.04(4) . 2_376
O6 Er1 C9 23.49(4) 2_376 2_376
O3 Er1 C9 98.87(4) . 2_376
O1 Er1 C9 127.19(3) . 2_376
O2 Er1 C9 72.61(3) . 2_376
O4 Er1 C9 92.64(3) . 2_376
C1 Er1 C9 100.18(4) . 2_376
C5 Er1 C9 95.34(4) . 2_376
O5 Er1 C9 24.65(3) 2_376 2_376
C1 O1 Er1 92.43(7) . .
C1 O2 Er1 91.56(7) . .
C5 O3 Er1 94.27(8) . .
C5 O4 Er1 90.14(8) . .
C9 O5 Er1 159.53(10) . .
C9 O5 Er1 81.98(8) . 2_376
Er1 O5 Er1 114.02(4) . 2_376
C9 O6 Er1 108.33(8) . 2_376
C13 O7 Er1 136.21(10) . .
C13 N1 C15 119.56(14) . .
C13 N1 C14 121.79(16) . .
C15 N1 C14 118.64(15) . .
O1 C1 O2 120.86(11) . .
O1 C1 C2 119.48(11) . .
O2 C1 C2 119.65(11) . .
O1 C1 Er1 60.43(6) . .
O2 C1 Er1 60.85(6) . .
C2 C1 Er1 172.59(9) . .
C3 C2 C4 120.40(12) . .
C3 C2 C1 119.84(11) . .
C4 C2 C1 119.76(11) . .
C4 C3 C2 119.11(12) 2_475 .
C3 C4 C2 120.48(12) 2_475 .
O3 C5 O4 120.79(11) . .
O3 C5 C6 119.13(12) . .
O4 C5 C6 120.08(12) . .
O3 C5 Er1 58.55(6) . .
O4 C5 Er1 62.39(6) . .
C6 C5 Er1 175.74(9) . .
C8 C6 C7 119.56(12) 2_285 .
C8 C6 C5 121.24(12) 2_285 .
C7 C6 C5 119.16(12) . .
C8 C7 C6 120.33(13) . .
C7 C8 C6 120.11(13) . 2_285
O6 C9 O5 121.41(12) . .
O6 C9 C10 117.44(12) . .
O5 C9 C10 121.14(12) . .
O6 C9 Er1 48.18(7) . 2_376
O5 C9 Er1 73.36(8) . 2_376
C10 C9 Er1 165.27(9) . 2_376
C12 C10 C11 119.99(13) 2_366 .
C12 C10 C9 120.57(12) 2_366 .
C11 C10 C9 119.44(12) . .
C12 C11 C10 120.18(13) . .
C11 C12 C10 119.83(13) . 2_366
O7 C13 N1 123.43(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O7 2.2989(10) .
Er1 O8 2.3275(10) .
Er1 O5 2.3292(10) .
Er1 O6 2.3447(11) 2_376
Er1 O3 2.3555(10) .
Er1 O1 2.3926(9) .
Er1 O2 2.4010(9) .
Er1 O4 2.4398(9) .
Er1 C1 2.7483(12) .
Er1 C5 2.7534(12) .
Er1 O5 2.8897(11) 2_376
Er1 C9 2.9865(13) 2_376
O1 C1 1.2545(15) .
O2 C1 1.2734(15) .
O3 C5 1.2611(16) .
O4 C5 1.2702(16) .
O5 C9 1.2580(16) .
O5 Er1 2.8897(11) 2_376
O6 C9 1.2540(16) .
O6 Er1 2.3447(11) 2_376
O7 C13 1.2372(18) .
N1 C13 1.3166(19) .
N1 C15 1.450(3) .
N1 C14 1.453(2) .
C1 C2 1.4913(17) .
C2 C3 1.3899(18) .
C2 C4 1.3871(18) .
C3 C4 1.3886(18) 2_475
C4 C3 1.3885(18) 2_475
C5 C6 1.4965(17) .
C6 C8 1.3872(19) 2_285
C6 C7 1.395(2) .
C7 C8 1.3861(18) .
C8 C6 1.3872(19) 2_285
C9 C10 1.4929(18) .
C9 Er1 2.9865(13) 2_376
C10 C12 1.390(2) 2_366
C10 C11 1.3958(19) .
C11 C12 1.388(2) .
C12 C10 1.390(2) 2_366
