Construction of visible luminescent lanthanide coordination compounds with different stacking modes based on a carboxylate substituted terpyridyl derivative ligand
Bai, Chao; Fu, Xin-Yu; Hu, Huai-Ming; He, Shi; Wang, Xiaofang; Xue, Gang-Lin; Inorganica Chimica Acta 506 (2020) 119550–; doi:10.1016/j.ica.2020.119550

data_1565165
_publ_section_title
;
 Construction of visible luminescent lanthanide coordination compounds
 with different stacking modes based on a carboxylate substituted
 terpyridyl derivative ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119550
_journal_paper_doi               10.1016/j.ica.2020.119550
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C176 H114 Eu2 N24 O18'
_chemical_formula_sum            'C176 H114 Eu2 N24 O18'
_chemical_formula_weight         3156.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.824(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.515(3)
_cell_length_b                   18.530(2)
_cell_length_c                   19.322(3)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.21
_cell_volume                     7333.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.248
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         12963
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1397
_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^)+(0.0790P)^2^+71.6996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2753
_refine_ls_wR_factor_ref         0.2920
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9863
_reflns_number_total             12963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound1.cif
_cod_data_source_block           nw2055
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565165
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45910
_shelx_hkl_checksum              82472