#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:17:14 +0100 (dom 17 de nov de 2019) $
#$Revision: 229302 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/72/7047269.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_7047269
loop_
_publ_author_name
'Li, Mengxue'
'Gul, Salma'
'Tian, Dan'
'Zhou, Enlong'
'Wang, Yangbo'
'Han, Yingdong'
'Yin, Lisha'
'Huang, Ling'
_publ_section_title
;
 Erbium(iii)-based metal-organic frameworks with tunable upconversion
 emissions.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12868
_journal_page_last               12872
_journal_paper_doi               10.1039/c8dt02329h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H15 Er0.6 O12.5 Yb0.9'
_chemical_formula_weight         699.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-16 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.106(3)
_cell_length_b                   11.6464(14)
_cell_length_c                   18.610(2)
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0101
_cell_measurement_theta_min      2.1888
_cell_volume                     5008.0(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21006
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.811
_exptl_absorpt_coefficient_mu    5.405
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       Block
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         2.139
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+123.2903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             3214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02329h2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7047269.cif.'
_cod_original_cell_volume        5008.1(11)
_cod_original_formula_sum        'C19 H15 Er0.60 O12.50 Yb0.90'
_cod_database_code               7047269
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.369
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -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, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, 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, -y, z+1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.18590(2) 0.16858(5) 0.0000 0.0329(2) Uani 0.4016 2 d S T P A 1
Er2 Er 0.0000 0.0000 0.2500 0.0539(3) Uani 0.4016 4 d S T P A 1
Yb1 Yb 0.18590(2) 0.16858(5) 0.0000 0.0329(2) Uani 0.5984 2 d S T P A 1
Yb2 Yb 0.0000 0.0000 0.2500 0.0539(3) Uani 0.5984 4 d S T P A 1
O1 O 0.0667(3) 0.0338(6) 0.1649(3) 0.0427(16) Uani 1 1 d . . . A 1
O2 O 0.1239(3) 0.1180(7) 0.0871(3) 0.0470(17) Uani 1 1 d . . . A 1
O3 O 0.2601(3) 0.1345(6) 0.0874(4) 0.0478(17) Uani 1 1 d . . . A 1
O4 O 0.2255(4) 0.3056(6) 0.0768(4) 0.059(2) Uani 1 1 d . . . A 1
O6 O 0.1175(6) 0.3143(10) 0.0000 0.071(3) Uani 1 2 d S T P A 1
O7 O 0.1946(5) -0.0300(8) 0.0000 0.055(3) Uani 1 2 d S T P A 1
C4 C 0.2932(4) 0.2778(8) 0.1710(5) 0.036(2) Uani 1 1 d . . . A 1
C7 C 0.1096(4) 0.0942(8) 0.1507(5) 0.0349(19) Uani 1 1 d . . . A 1
C1 C 0.1452(4) 0.1400(8) 0.2117(4) 0.0307(18) Uani 1 1 d . . . A 1
C8 C 0.2584(4) 0.2384(8) 0.1080(5) 0.036(2) Uani 1 1 d . . . A 1
C5 C 0.2956(4) 0.3954(8) 0.1845(4) 0.0331(18) Uani 1 1 d . . . A 1
H5 H 0.2764 0.4460 0.1540 0.040 Uiso 1 1 calc R U . A 1
C6 C 0.1735(3) 0.0617(7) 0.2569(5) 0.0287(17) Uani 1 1 d . . . A 1
C2 C 0.1488(4) 0.2577(8) 0.2248(5) 0.041(2) Uani 1 1 d . . . A 1
H2 H 0.1309 0.3095 0.1940 0.049 Uiso 1 1 calc R U . A 1
C3 C 0.3207(4) 0.2028(8) 0.2158(5) 0.041(2) Uani 1 1 d . . . A 1
H3 H 0.3189 0.1244 0.2066 0.049 Uiso 1 1 calc R U . A 1
C12 C 0.1847(7) -0.1703(15) 0.0000 0.058(4) Uani 1 2 d S T P A 1
H12A H 0.1891 -0.1993 0.0480 0.087 Uiso 0.5 1 calc R U P A 1
H12B H 0.2128 -0.2058 -0.0309 0.087 Uiso 0.5 1 calc R U P A 1
H12C H 0.1465 -0.1874 -0.0171 0.087 Uiso 0.5 1 calc R U P A 1
O5 O 0.0257(6) 0.1868(12) 0.3003(8) 0.052(4) Uani 0.5 1 d . U P B 2
C9 C 0.0000 0.232(3) 0.2500 0.063(6) Uani 0.5 2 d DS TU P B 2
C10 C 0.0000 0.363(3) 0.2500 0.070(6) Uani 0.5 2 d DS TU P B 2
C11 C 0.0044(13) 0.438(2) 0.3132(16) 0.082(6) Uani 0.5 1 d . U P B 2
H11 H 0.0136 0.4032 0.3569 0.099 Uiso 0.5 1 calc R U P B 2
O1W O 0.3633(7) 0.0038(17) 0.0911(13) 0.091(7) Uani 0.5 1 d . . P C 2
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'
Er Er -0.2586 4.9576 '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'
Yb Yb -0.3850 5.5486 '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
O2 Er1 O2 92.6(3) 10 .
O2 Er1 O6 75.9(3) 10 .
O2 Er1 O6 75.9(3) . .
O2 Er1 O7 78.1(3) 10 .
O2 Er1 O7 78.1(3) . .
O6 Er1 O7 142.0(4) . .
O2 Er1 O4 89.3(3) 10 10
O2 Er1 O4 151.0(3) . 10
O6 Er1 O4 76.5(3) . 10
O7 Er1 O4 130.4(3) . 10
O2 Er1 O4 151.0(3) 10 .
O2 Er1 O4 89.3(3) . .
O6 Er1 O4 76.5(3) . .
O7 Er1 O4 130.4(3) . .
O4 Er1 O4 75.7(4) 10 .
O2 Er1 O3 154.7(3) 10 .
O2 Er1 O3 85.6(3) . .
O6 Er1 O3 127.5(2) . .
O7 Er1 O3 76.9(3) . .
O4 Er1 O3 104.4(3) 10 .
O4 Er1 O3 54.3(2) . .
O2 Er1 O3 85.6(3) 10 10
O2 Er1 O3 154.7(3) . 10
O6 Er1 O3 127.5(2) . 10
O7 Er1 O3 76.9(3) . 10
O4 Er1 O3 54.3(2) 10 10
O4 Er1 O3 104.4(3) . 10
O3 Er1 O3 85.5(4) . 10
O2 Er1 C8 177.4(3) 10 .
O2 Er1 C8 86.5(3) . .
O6 Er1 C8 101.5(3) . .
O7 Er1 C8 104.1(3) . .
O4 Er1 C8 90.3(3) 10 .
O4 Er1 C8 26.7(3) . .
O3 Er1 C8 27.6(3) . .
O3 Er1 C8 96.2(3) 10 .
O2 Er1 C8 86.5(3) 10 10
O2 Er1 C8 177.4(3) . 10
O6 Er1 C8 101.5(3) . 10
O7 Er1 C8 104.1(3) . 10
O4 Er1 C8 26.7(3) 10 10
O4 Er1 C8 90.3(3) . 10
O3 Er1 C8 96.3(3) . 10
O3 Er1 C8 27.6(3) 10 10
C8 Er1 C8 94.3(4) . 10
O1 Er2 O1 159.8(4) 2 8_445
O1 Er2 O1 93.3(3) 2 7_445
O1 Er2 O1 90.3(3) 8_445 7_445
O1 Er2 O1 90.3(3) 2 .
O1 Er2 O1 93.3(3) 8_445 .
O1 Er2 O1 159.8(4) 7_445 .
C7 O1 Er2 142.7(6) . .
C7 O2 Er1 154.7(6) . .
C8 O3 Er1 91.4(6) . .
C8 O4 Er1 95.5(5) . .
C12 O7 Er1 167.1(10) . .
C3 C4 C5 120.0(8) . .
C3 C4 C8 122.2(9) . .
C5 C4 C8 117.7(8) . .
O1 C7 O2 122.1(8) . .
O1 C7 C1 118.6(8) . .
O2 C7 C1 119.3(8) . .
C2 C1 C6 120.4(8) . .
C2 C1 C7 121.0(8) . .
C6 C1 C7 118.6(8) . .
O4 C8 O3 118.7(8) . .
O4 C8 C4 120.3(8) . .
O3 C8 C4 120.8(9) . .
O4 C8 Er1 57.8(5) . .
O3 C8 Er1 61.0(5) . .
C4 C8 Er1 174.8(7) . .
C4 C5 C6 120.9(8) . 13
C5 C6 C1 118.3(8) 13 .
C5 C6 C6 119.3(8) 13 8_445
C1 C6 C6 122.4(9) . 8_445
C3 C2 C1 119.7(9) 13 .
C4 C3 C2 120.7(9) . 13
O5 C9 O5 129(3) 7_445 .
O5 C9 C10 115.5(15) 7_445 .
O5 C9 C10 115.5(15) . .
C11 C10 C11 107(3) 7_445 .
C11 C10 C9 126.5(15) 7_445 .
C11 C10 C9 126.5(15) . .
C11 C11 C10 125.4(17) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.242(6) 10
Er1 O2 2.242(6) .
Er1 O6 2.319(13) .
Er1 O7 2.322(10) .
Er1 O4 2.330(7) 10
Er1 O4 2.330(7) .
Er1 O3 2.397(7) .
Er1 O3 2.397(7) 10
Er1 C8 2.740(9) .
Er1 C8 2.740(9) 10
Er2 O1 2.245(6) 2
Er2 O1 2.245(6) 8_445
Er2 O1 2.245(6) 7_445
Er2 O1 2.245(6) .
O1 C7 1.244(11) .
O2 C7 1.261(10) .
O3 C8 1.270(11) .
O4 C8 1.235(12) .
O7 C12 1.649(19) .
C4 C3 1.366(13) .
C4 C5 1.393(13) .
C4 C8 1.494(12) .
C7 C1 1.499(12) .
C1 C2 1.395(13) .
C1 C6 1.403(12) .
C5 C6 1.396(12) 13
C6 C5 1.396(12) 13
C6 C6 1.460(16) 8_445
C2 C3 1.388(13) 13
C3 C2 1.388(13) 13
O5 C9 1.23(2) .
C9 O5 1.23(2) 7_445
C9 C10 1.517(19) .
C10 C11 1.47(3) 7_445
C10 C11 1.47(3) .
C11 C11 1.47(5) 2_565
