The solvent influenced coordination variation of flexible ligands to Y(iii) towards MOF structural diversity
Park, Jiwon; Koo, Jin Young; Choi, Hee Cheul; CrystEngComm 24 (2022) 846–853; doi:10.1039/D1CE01429C

data_7244139
_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            'C12 H13 N O7 Y'
_chemical_formula_weight         372.14
_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                115.76(3)
_cell_angle_beta                 105.96(3)
_cell_angle_gamma                95.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6350(15)
_cell_length_b                   10.112(2)
_cell_length_c                   11.216(2)
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     727.5(4)
_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 0.914
_diffrn_measured_fraction_theta_max 0.729
_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  0.0206
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.914
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7014
_diffrn_reflns_point_group_measured_fraction_full 0.914
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_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.348
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       'blunt rod'
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.005
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_refine_diff_density_max         1.254
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_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+0.3779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01429c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7244137--7244142.cif.'
_cod_original_cell_volume        727.5(3)
_cod_database_code               7244139
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              43456
_shelx_hkl_checksum              91453