Novel 2D Isomorphic Lanthanide Complexes Based on A Bifunctional 5-(pyridin-3-yloxy)isophthalic Acid: Synthesis, Structure, Fluorescence and Magnetic Properties
Wei, Wenwen; Zhang, Xue; Lu, Liping; Feng, Sisi; CrystEngComm  (2022) –; doi:10.1039/D2CE00626J

data_7245254
_publ_section_title
;
 Novel 2D Isomorphic Lanthanide Complexes Based on A Bifunctional
 5-(pyridin-3-yloxy)isophthalic Acid: Synthesis, Structure, Fluorescence
 and Magnetic Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00626J
_journal_year                    2022
_chemical_formula_moiety         'C39 H27 Ho2 N3 O18, 1[H2O]'
_chemical_formula_sum            'C39 H29 Ho2 N3 O19'
_chemical_formula_weight         1173.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0071(9)
_cell_length_b                   13.5039(8)
_cell_length_c                   19.8981(12)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.15
_cell_volume                     4262.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.558
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4596
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7680
_reflns_number_total             9657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00626j2.cif
_cod_data_source_block           zx8_ho_sq
_cod_database_code               7245254
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.661
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_shelx_res_checksum              16414
_shelx_hkl_checksum              47252
_shelx_fab_checksum              96755
_platon_squeeze_special_details
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 508\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 68 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'