#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:20:46 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244138.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_7244138
loop_
_publ_author_name
'Park, Jiwon'
'Koo, Jin Young'
'Choi, Hee Cheul'
_publ_section_title
;
 The solvent influenced coordination variation of flexible ligands to
 Y(iii) towards MOF structural diversity
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              846
_journal_page_last               853
_journal_paper_doi               10.1039/D1CE01429C
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C9 H8 O7 Y'
_chemical_formula_weight         317.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                71.83(3)
_cell_angle_beta                 83.47(3)
_cell_angle_gamma                84.80(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1900(14)
_cell_length_b                   7.5780(15)
_cell_length_c                   9.979(2)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     512.4(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4832
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         32.283
_diffrn_reflns_theta_min         2.791
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       'blunt rod'
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.792
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0611
_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)+(0.1140P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2210
_reflns_number_total             2670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01429c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7244137--7244142.cif.'
_cod_database_code               7244138
_shelx_shelxl_version_number     2018/3
_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   0.851
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_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_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
Y1 Y 0.18685(7) 0.75917(5) 0.02695(4) 0.02111(18) Uani 1 1 d . . . . .
O1A O 0.4434(6) 0.6366(5) 0.1446(4) 0.0264(8) Uani 1 1 d . . . . .
O2A O 0.6706(6) 0.4484(5) 0.0827(4) 0.0263(8) Uani 1 1 d . . . . .
O3A O 0.0943(6) 0.1074(5) 0.8835(4) 0.0258(8) Uani 1 1 d . . . . .
O4A O 0.3614(6) -0.0311(4) 0.8331(4) 0.0254(8) Uani 1 1 d . . . . .
C1A C 0.5480(8) 0.4877(6) 0.1704(5) 0.0239(11) Uani 1 1 d . . . . .
C2A C 0.5252(9) 0.3475(6) 0.3150(6) 0.0288(12) Uani 1 1 d . . . . .
H2A H 0.597825 0.232931 0.331524 0.035 Uiso 1 1 calc R U . . .
C3A C 0.4097(8) 0.3748(6) 0.4205(6) 0.0270(11) Uani 1 1 d . . . . .
H3A H 0.336702 0.489167 0.404611 0.032 Uiso 1 1 calc R U . . .
C4A C 0.3895(9) 0.2376(7) 0.5599(6) 0.0300(12) Uani 1 1 d . . . . .
H4A H 0.469639 0.127638 0.576479 0.036 Uiso 1 1 calc R U . . .
C5A C 0.2660(9) 0.2554(7) 0.6660(6) 0.0277(12) Uani 1 1 d . . . . .
H5A H 0.191629 0.368523 0.653850 0.033 Uiso 1 1 calc R U . . .
C6A C 0.2412(8) 0.1050(6) 0.8018(5) 0.0239(10) Uani 1 1 d . . . . .
O1B O 0.0590(6) 0.5077(5) 0.1898(4) 0.0264(8) Uani 1 1 d . . . . .
O2B O 0.0220(6) 0.2519(4) 0.1302(4) 0.0242(8) Uani 1 1 d . . . . .
C1B C 0.0291(8) 0.3382(6) 0.2195(5) 0.0261(11) Uani 1 1 d . . . . .
C2B C 0.0020(9) 0.2348(7) 0.3732(6) 0.0278(12) Uani 1 1 d . . . . .
H2B H -0.020742 0.304543 0.438287 0.033 Uiso 1 1 calc R U . . .
C3B C 0.0080(9) 0.0491(7) 0.4248(6) 0.0276(12) Uani 1 1 d . . . . .
H3B H 0.023329 -0.021374 0.360126 0.033 Uiso 1 1 calc R U . . .
O1SA O 0.2732(6) 0.9563(5) 0.1479(4) 0.0299(9) Uani 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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.2915 3.4598 '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
O1A Y1 O1B 81.16(15) . . ?
O1A Y1 O2A 74.76(14) . 2_665 ?
O1B Y1 O2A 85.73(13) . 2_665 ?
O1A Y1 O2B 149.52(12) . 2_565 ?
O1B Y1 O2B 89.64(14) . 2_565 ?
O2A Y1 O2B 75.63(13) 2_665 2_565 ?
O1A Y1 O1SA 69.09(13) . . ?
O1B Y1 O1SA 108.08(14) . . ?
O2A Y1 O1SA 138.26(15) 2_665 . ?
O2B Y1 O1SA 141.04(12) 2_565 . ?
O1A Y1 O3A 126.94(13) . 2_566 ?
O1B Y1 O3A 77.61(13) . 2_566 ?
O2A Y1 O3A 149.03(15) 2_665 2_566 ?
O2B Y1 O3A 78.31(13) 2_565 2_566 ?
O1SA Y1 O3A 72.38(14) . 2_566 ?
O1A Y1 O4A 93.89(14) . 1_564 ?
O1B Y1 O4A 166.28(12) . 1_564 ?
O2A Y1 O4A 80.61(12) 2_665 1_564 ?
O2B Y1 O4A 88.26(14) 2_565 1_564 ?
O1SA Y1 O4A 81.71(14) . 1_564 ?
O3A Y1 O4A 115.16(11) 2_566 1_564 ?
O1A Y1 O3A 130.17(14) . 1_564 ?
O1B Y1 O3A 140.43(13) . 1_564 ?
O2A Y1 O3A 121.98(12) 2_665 1_564 ?
O2B Y1 O3A 73.12(12) 2_565 1_564 ?
O1SA Y1 O3A 71.30(13) . 1_564 ?
O3A Y1 O3A 64.31(14) 2_566 1_564 ?
O4A Y1 O3A 51.15(11) 1_564 1_564 ?
O1A Y1 C6A 114.81(16) . 1_564 ?
O1B Y1 C6A 163.87(16) . 1_564 ?
O2A Y1 C6A 100.23(13) 2_665 1_564 ?
O2B Y1 C6A 77.52(15) 2_565 1_564 ?
O1SA Y1 C6A 77.43(14) . 1_564 ?
O3A Y1 C6A 90.11(13) 2_566 1_564 ?
O4A Y1 C6A 25.55(13) 1_564 1_564 ?
O3A Y1 C6A 25.81(13) 1_564 1_564 ?
C1A O1A Y1 138.3(4) . . ?
C1A O2A Y1 150.3(4) . 2_665 ?
C6A O3A Y1 156.1(3) . 2_566 ?
C6A O3A Y1 88.2(3) . 1_546 ?
Y1 O3A Y1 115.69(15) 2_566 1_546 ?
C6A O4A Y1 99.9(3) . 1_546 ?
O2A C1A O1A 124.3(5) . . ?
O2A C1A C2A 117.0(4) . . ?
O1A C1A C2A 118.7(4) . . ?
C3A C2A C1A 123.7(4) . . ?
C3A C2A H2A 118.2 . . ?
C1A C2A H2A 118.2 . . ?
C2A C3A C4A 122.9(4) . . ?
C2A C3A H3A 118.5 . . ?
C4A C3A H3A 118.5 . . ?
C5A C4A C3A 124.5(5) . . ?
C5A C4A H4A 117.7 . . ?
C3A C4A H4A 117.7 . . ?
C4A C5A C6A 122.2(4) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
O3A C6A O4A 119.8(5) . . ?
O3A C6A C5A 119.6(4) . . ?
O4A C6A C5A 120.5(5) . . ?
O3A C6A Y1 66.0(3) . 1_546 ?
O4A C6A Y1 54.6(3) . 1_546 ?
C5A C6A Y1 167.1(4) . 1_546 ?
C1B O1B Y1 146.1(3) . . ?
C1B O2B Y1 136.4(3) . 2_565 ?
O1B C1B O2B 125.3(5) . . ?
O1B C1B C2B 115.6(5) . . ?
O2B C1B C2B 119.0(4) . . ?
C3B C2B C1B 123.7(5) . . ?
C3B C2B H2B 118.2 . . ?
C1B C2B H2B 118.2 . . ?
C2B C3B C3B 122.8(6) . 2_556 ?
C2B C3B H3B 118.6 . . ?
C3B C3B H3B 118.6 2_556 . ?
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
Y1 O1A 2.268(4) . ?
Y1 O1B 2.273(4) . ?
Y1 O2A 2.291(3) 2_665 ?
Y1 O2B 2.315(4) 2_565 ?
Y1 O1SA 2.353(4) . ?
Y1 O3A 2.385(4) 2_566 ?
Y1 O4A 2.395(4) 1_564 ?
Y1 O3A 2.646(3) 1_564 ?
Y1 C6A 2.895(5) 1_564 ?
O1A C1A 1.270(5) . ?
O2A C1A 1.253(6) . ?
O3A C6A 1.261(6) . ?
O4A C6A 1.268(6) . ?
C1A C2A 1.503(7) . ?
C2A C3A 1.321(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.455(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.334(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.479(7) . ?
C5A H5A 0.9500 . ?
O1B C1B 1.258(6) . ?
O2B C1B 1.267(6) . ?
C1B C2B 1.488(7) . ?
C2B C3B 1.338(7) . ?
C2B H2B 0.9500 . ?
C3B C3B 1.448(10) 2_556 ?
C3B H3B 0.9500 . ?
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
Y1 O2A C1A O1A -133.6(6) 2_665 . . . ?
Y1 O2A C1A C2A 46.3(10) 2_665 . . . ?
Y1 O1A C1A O2A 76.4(8) . . . . ?
Y1 O1A C1A C2A -103.6(6) . . . . ?
O2A C1A C2A C3A 175.8(6) . . . . ?
O1A C1A C2A C3A -4.2(10) . . . . ?
C1A C2A C3A C4A -180.0(6) . . . . ?
C2A C3A C4A C5A -175.6(7) . . . . ?
C3A C4A C5A C6A 175.1(6) . . . . ?
Y1 O3A C6A O4A 168.1(6) 2_566 . . . ?
Y1 O3A C6A O4A -9.3(5) 1_546 . . . ?
Y1 O3A C6A C5A -15.6(12) 2_566 . . . ?
Y1 O3A C6A C5A 166.9(5) 1_546 . . . ?
Y1 O3A C6A Y1 177.5(9) 2_566 . . 1_546 ?
Y1 O4A C6A O3A 10.5(6) 1_546 . . . ?
Y1 O4A C6A C5A -165.7(4) 1_546 . . . ?
C4A C5A C6A O3A -161.9(6) . . . . ?
C4A C5A C6A O4A 14.4(10) . . . . ?
C4A C5A C6A Y1 -50(2) . . . 1_546 ?
Y1 O1B C1B O2B -24.1(11) . . . . ?
Y1 O1B C1B C2B 155.3(5) . . . . ?
Y1 O2B C1B O1B -73.4(8) 2_565 . . . ?
Y1 O2B C1B C2B 107.2(5) 2_565 . . . ?
O1B C1B C2B C3B -165.5(6) . . . . ?
O2B C1B C2B C3B 14.0(9) . . . . ?
C1B C2B C3B C3B 176.4(7) . . . 2_556 ?
