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#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207935.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_7207935
loop_
_publ_author_name
'Dang, Song'
'Zhang, Jian-Han'
'Sun, Zhong-Ming'
_publ_section_title
;
 Tunable emission based on lanthanide(iii) metal--organic frameworks: an
 alternative approach to white light
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8868
_journal_paper_doi               10.1039/c2jm30389b
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C29 H28 Er N O10'
_chemical_formula_weight         718.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                   18.037(2)
_cell_length_b                   24.308(3)
_cell_length_c                   6.9817(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3061.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2980
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0253
_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)+(0.0327P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2796
_reflns_number_total             2980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30389b.txt
_cod_data_source_block           C29H28NO10Er
_cod_original_cell_volume        3061.1(7)
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7207935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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 1.0000 -0.016345(8) -0.02958(8) 0.02720(9) Uani 1 2 d S
O1 O 1.0000 0.06107(17) -0.2214(7) 0.0363(11) Uani 1 2 d S
O2 O 1.07083(18) -0.03789(14) -0.3207(5) 0.0355(8) Uani 1 1 d .
O3 O 1.12848(18) -0.04591(16) -0.0529(12) 0.0513(13) Uani 1 1 d .
O4 O 1.4095(4) -0.0750(3) -0.5585(19) 0.065(2) Uani 0.50 1 d PU
O4' O 1.3741(6) -0.1053(4) -0.6946(16) 0.064(2) Uani 0.50 1 d PU
O5 O 1.0000 0.3006(2) 0.1439(9) 0.0602(16) Uani 1 2 d S
O6 O 1.0000 0.1124(2) -0.4839(6) 0.0483(16) Uani 1 2 d S
C1 C 1.0000 0.3973(3) 0.2075(10) 0.0360(16) Uani 1 2 d S
C2 C 1.0522(7) 0.3923(5) 0.3790(19) 0.046(3) Uani 0.50 1 d P
C2' C 1.0830(9) 0.3917(6) 0.276(2) 0.054(3) Uani 0.50 1 d P
C3 C 1.0000 0.3543(3) 0.0555(12) 0.060(2) Uani 1 2 d S
H3A H 0.9569 0.3586 -0.0236 0.072 Uiso 0.50 1 d PR
C4 C 1.0000 0.4535(3) 0.1096(17) 0.074(3) Uani 1 2 d S
H4A H 1.0000 0.4819 0.2055 0.111 Uiso 1 2 d SR
H4B H 1.0435 0.4571 0.0312 0.111 Uiso 0.50 1 d PR
C5 C 1.0000 0.2558(5) 0.0263(14) 0.057(4) Uani 1 2 d S
C6 C 1.0000 0.2063(4) 0.1121(15) 0.058(3) Uani 1 2 d S
H6A H 1.0000 0.2049 0.2452 0.069 Uiso 1 2 calc SR
C7 C 1.0000 0.1582(3) 0.0123(12) 0.048(3) Uani 1 2 d S
H7A H 1.0000 0.1245 0.0759 0.058 Uiso 1 2 calc SR
C8 C 1.0000 0.1603(3) -0.1857(13) 0.0407(19) Uani 1 2 d S
C9 C 1.0000 0.2081(4) -0.2687(15) 0.073(4) Uani 1 2 d S
H9A H 1.0000 0.2094 -0.4018 0.088 Uiso 1 2 calc SR
C10 C 1.0000 0.2596(5) -0.1628(17) 0.083(5) Uani 1 2 d S
H10A H 1.0000 0.2934 -0.2248 0.099 Uiso 1 2 calc SR
C11 C 1.0000 0.1094(3) -0.3012(10) 0.0356(16) Uani 1 2 d S
C12 C 1.1299(3) -0.04783(19) -0.2290(8) 0.0353(11) Uani 1 1 d .
C13 C 1.1981(3) -0.0617(2) -0.3350(10) 0.0494(14) Uani 1 1 d .
C14 C 1.1972(3) -0.0757(2) -0.523(2) 0.0644(16) Uani 1 1 d .
H14 H 1.1521 -0.0777 -0.5877 0.077 Uiso 1 1 calc R
C15 C 1.2611(5) -0.0867(4) -0.6198(13) 0.096(2) Uani 1 1 d U
H15 H 1.2591 -0.0966 -0.7484 0.115 Uiso 1 1 calc R
C16 C 1.3275(4) -0.0835(3) -0.530(2) 0.112(2) Uani 1 1 d DU
C17 C 1.3310(4) -0.0676(5) -0.3400(16) 0.116(3) Uani 1 1 d DU
H17 H 1.3765 -0.0632 -0.2795 0.139 Uiso 1 1 calc R
C18 C 1.2660(4) -0.0585(4) -0.2420(13) 0.087(3) Uani 1 1 d .
H18 H 1.2675 -0.0501 -0.1121 0.105 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
O1 Er1 O2 84.41(14) . 3
O1 Er1 O2 84.41(14) . 2_755
O2 Er1 O2 66.04(16) 3 2_755
O1 Er1 O6 152.34(16) . 2_755
O2 Er1 O6 118.22(12) 3 2_755
O2 Er1 O6 118.22(12) 2_755 2_755
O1 Er1 O1 152.24(16) . 2_755
O2 Er1 O1 72.45(13) 3 2_755
O2 Er1 O1 72.45(13) 2_755 2_755
O6 Er1 O1 55.42(15) 2_755 2_755
O1 Er1 O3 101.65(14) . 4_755
O2 Er1 O3 136.65(19) 3 4_755
O2 Er1 O3 71.85(17) 2_755 4_755
O6 Er1 O3 73.51(10) 2_755 4_755
O1 Er1 O3 85.79(19) 2_755 4_755
O1 Er1 O3 101.65(14) . .
O2 Er1 O3 71.85(17) 3 .
O2 Er1 O3 136.65(19) 2_755 .
O6 Er1 O3 73.51(10) 2_755 .
O1 Er1 O3 85.79(19) 2_755 .
O3 Er1 O3 144.7(2) 4_755 .
O1 Er1 O2 72.19(13) . 4_755
O2 Er1 O2 156.59(9) 3 4_755
O2 Er1 O2 110.55(13) 2_755 4_755
O6 Er1 O2 84.31(12) 2_755 4_755
O1 Er1 O2 129.95(11) 2_755 4_755
O3 Er1 O2 52.1(2) 4_755 4_755
O3 Er1 O2 112.2(2) . 4_755
O1 Er1 O2 72.19(13) . .
O2 Er1 O2 110.55(13) 3 .
O2 Er1 O2 156.59(9) 2_755 .
O6 Er1 O2 84.31(12) 2_755 .
O1 Er1 O2 129.95(11) 2_755 .
O3 Er1 O2 112.2(2) 4_755 .
O3 Er1 O2 52.1(2) . .
O2 Er1 O2 62.66(16) 4_755 .
O1 Er1 C11 179.76(18) . 2_755
O2 Er1 C11 95.80(15) 3 2_755
O2 Er1 C11 95.80(15) 2_755 2_755
O6 Er1 C11 27.41(17) 2_755 2_755
O1 Er1 C11 28.00(17) 2_755 2_755
O3 Er1 C11 78.29(15) 4_755 2_755
O3 Er1 C11 78.29(15) . 2_755
O2 Er1 C11 107.61(14) 4_755 2_755
O2 Er1 C11 107.61(14) . 2_755
O1 Er1 C12 86.28(12) . 4_755
O2 Er1 C12 155.36(13) 3 4_755
O2 Er1 C12 90.39(13) 2_755 4_755
O6 Er1 C12 78.39(11) 2_755 4_755
O1 Er1 C12 108.48(12) 2_755 4_755
O3 Er1 C12 25.6(2) 4_755 4_755
O3 Er1 C12 132.53(18) . 4_755
O2 Er1 C12 26.52(13) 4_755 4_755
O2 Er1 C12 88.05(14) . 4_755
C11 Er1 C12 93.58(13) 2_755 4_755
O1 Er1 C12 86.28(12) . .
O2 Er1 C12 90.39(13) 3 .
O2 Er1 C12 155.36(13) 2_755 .
O6 Er1 C12 78.39(11) 2_755 .
O1 Er1 C12 108.48(12) 2_755 .
O3 Er1 C12 132.53(18) 4_755 .
O3 Er1 C12 25.6(2) . .
O2 Er1 C12 88.05(14) 4_755 .
O2 Er1 C12 26.52(13) . .
C11 Er1 C12 93.58(13) 2_755 .
C12 Er1 C12 111.7(2) 4_755 .
C11 O1 Er1 169.9(5) . .
C11 O1 Er1 91.4(4) . 2_754
Er1 O1 Er1 98.63(16) . 2_754
C12 O2 Er1 151.7(3) . 2_754
C12 O2 Er1 93.4(3) . .
Er1 O2 Er1 96.39(11) 2_754 .
C12 O3 Er1 95.6(3) . .
C2 O4 C2' 39.8(8) 8_744 8_744
C2 O4 C16 123.4(10) 8_744 .
C2' O4 C16 97.1(10) 8_744 .
C2' O4' C2 36.1(13) 8_744 8_744
C2' O4' C16 139.3(16) 8_744 .
C2 O4' C16 104.9(9) 8_744 .
C5 O5 C3 117.7(7) . .
C11 O6 Er1 94.5(4) . 2_754
C3 C1 C4 108.1(7) . .
C3 C1 C2 120.1(6) . 4_755
C4 C1 C2 114.9(6) . 4_755
C3 C1 C2 120.1(6) . .
C4 C1 C2 114.9(6) . .
C2 C1 C2 76.1(11) 4_755 .
C3 C1 C2' 98.9(5) . .
C4 C1 C2' 102.3(7) . .
C2 C1 C2' 110.0(10) 4_755 .
C2 C1 C2' 34.0(6) . .
C3 C1 C2' 98.9(5) . 4_755
C4 C1 C2' 102.3(7) . 4_755
C2 C1 C2' 34.0(6) 4_755 4_755
C2 C1 C2' 110.0(10) . 4_755
C2' C1 C2' 143.3(14) . 4_755
C2' C2 O4 86.9(15) . 8_756
C2' C2 O4' 31.4(11) . 8_756
O4 C2 O4' 62.9(9) 8_756 8_756
C2' C2 C1 75.9(15) . .
O4 C2 C1 128.2(12) 8_756 .
O4' C2 C1 106.8(10) 8_756 .
C2' C2 C2 127.6(13) . 4_755
O4 C2 C2 127.3(8) 8_756 4_755
O4' C2 C2 158.7(7) 8_756 4_755
C1 C2 C2 51.9(5) . 4_755
O4' C2' C2 112(2) 8_756 .
O4' C2' O4 69.3(13) 8_756 8_756
C2 C2' O4 53.3(11) . 8_756
O4' C2' C1 169(2) 8_756 .
C2 C2' C1 70.0(13) . .
O4 C2' C1 106.7(10) 8_756 .
O5 C3 C1 109.3(6) . .
O5 C3 H3A 110.2 . .
C1 C3 H3A 109.4 . .
C1 C4 H4A 109.3 . .
C1 C4 H4B 109.6 . .
H4A C4 H4B 109.5 . .
C10 C5 C6 120.5(12) . .
C10 C5 O5 123.0(13) . .
C6 C5 O5 116.5(8) . .
C5 C6 C7 122.7(9) . .
C5 C6 H6A 118.6 . .
C7 C6 H6A 118.6 . .
C6 C7 C8 118.6(9) . .
C6 C7 H7A 120.7 . .
C8 C7 H7A 120.7 . .
C9 C8 C7 118.7(9) . .
C9 C8 C11 120.4(8) . .
C7 C8 C11 120.9(8) . .
C8 C9 C10 122.9(9) . .
C8 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C5 C10 C9 116.5(12) . .
C5 C10 H10A 121.7 . .
C9 C10 H10A 121.7 . .
O6 C11 O1 118.6(6) . .
O6 C11 C8 119.8(6) . .
O1 C11 C8 121.6(6) . .
O6 C11 Er1 58.1(4) . 2_754
O1 C11 Er1 60.6(3) . 2_754
C8 C11 Er1 177.9(5) . 2_754
O3 C12 O2 118.7(4) . .
O3 C12 C13 121.8(5) . .
O2 C12 C13 119.5(5) . .
O3 C12 Er1 58.7(2) . .
O2 C12 Er1 60.0(2) . .
C13 C12 Er1 177.5(4) . .
C14 C13 C18 118.6(6) . .
C14 C13 C12 122.1(6) . .
C18 C13 C12 119.2(6) . .
C13 C14 C15 121.1(10) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C16 C15 C14 120.6(11) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.0(8) . .
C15 C16 O4 144.6(13) . .
C17 C16 O4 92.5(9) . .
C15 C16 O4' 96.8(10) . .
C17 C16 O4' 143.0(9) . .
O4 C16 O4' 53.5(7) . .
C18 C17 C16 118.9(8) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C13 120.7(9) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.310(5) .
Er1 O2 2.345(3) 3
Er1 O2 2.345(3) 2_755
Er1 O6 2.356(5) 2_755
Er1 O1 2.411(5) 2_755
Er1 O3 2.432(3) 4_755
Er1 O3 2.432(3) .
Er1 O2 2.457(4) 4_755
Er1 O2 2.457(4) .
Er1 C11 2.767(7) 2_755
Er1 C12 2.831(5) 4_755
Er1 C12 2.831(5) .
O1 C11 1.300(8) .
O1 Er1 2.411(5) 2_754
O2 C12 1.266(6) .
O2 Er1 2.345(3) 2_754
O3 C12 1.230(11) .
O4 C2 1.139(13) 8_744
O4 C2' 1.418(18) 8_744
O4 C16 1.506(10) .
O4' C2' 0.804(14) 8_744
O4' C2 1.426(15) 8_744
O4' C16 1.519(15) .
O5 C5 1.365(11) .
O5 C3 1.442(10) .
O6 C11 1.278(8) .
O6 Er1 2.356(5) 2_754
C1 C3 1.491(10) .
C1 C4 1.527(12) .
C1 C2 1.529(13) 4_755
C1 C2 1.529(13) .
C1 C2' 1.578(16) .
C1 C2' 1.578(16) 4_755
C2 C2' 0.910(16) .
C2 O4 1.139(13) 8_756
C2 O4' 1.426(15) 8_756
C2 C2 1.88(2) 4_755
C2' O4' 0.804(14) 8_756
C2' O4 1.418(18) 8_756
C3 H3A 0.9599 .
C4 H4A 0.9602 .
C4 H4B 0.9601 .
C5 C10 1.324(16) .
C5 C6 1.343(16) .
C6 C7 1.362(13) .
C6 H6A 0.9300 .
C7 C8 1.383(14) .
C7 H7A 0.9300 .
C8 C9 1.297(13) .
C8 C11 1.478(10) .
C9 C10 1.454(16) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 Er1 2.767(7) 2_754
C12 C13 1.475(7) .
C13 C14 1.359(16) .
C13 C18 1.387(10) .
C14 C15 1.361(10) .
C14 H14 0.9300 .
C15 C16 1.355(14) .
C15 H15 0.9300 .
C16 C17 1.382(10) .
C17 C18 1.376(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
