Syntheses and crystal structures of new dinuclear lanthanide complexes based on 3-(4-hydroxyphenyl)propanoic acid: Hirshfeld surface analyses and photoluminescence sensing
He, Jiangrong; Wang, Jun; Xu, Qiuxia; Wu, Xiren; Dutta, Archisman; Kumar, Abhinav; Muddassir, Mohd.; Alowais, Ahmad; Abduh, Naaser A. Y.; New Journal of Chemistry 43 (2019) 13499–; doi:10.1039/C9NJ02213A

data_7058705
_publ_section_title
;
 Syntheses and crystal structures of new dinuclear lanthanide complexes
 based on 3-(4-hydroxyphenyl)propanoic acid: Hirshfeld surface analyses
 and photoluminescence sensing
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13499
_journal_paper_doi               10.1039/C9NJ02213A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C74 H70 Er2 N4 O18, 4(H2 O)'
_chemical_formula_sum            'C74 H78 Er2 N4 O22'
_chemical_formula_weight         1709.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                88.3840(10)
_cell_angle_beta                 83.721(2)
_cell_angle_gamma                68.5350(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3201(10)
_cell_length_b                   12.0641(10)
_cell_length_c                   15.0263(12)
_cell_measurement_reflns_used    3372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3813
_cell_measurement_theta_min      2.2555
_cell_volume                     1898.2(3)
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10968
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.297
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0550
_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/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5284
_reflns_number_total             8142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02213a2.cif
_cod_data_source_block           er
_cod_depositor_comments
'Adding full bibliography for 7058704--7058713.cif.'
_cod_database_code               7058705
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.699
_shelx_estimated_absorpt_t_min   0.569
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_shelx_res_checksum              13676
_olex2_submission_special_instructions 'No special instructions were received'