Lanthanide-based coordination compounds assembled by 4-(4-carboxyphenyl)-1,2,4-triazole: synthesis, structures, Hirshfeld surface and luminescence properties
Liu, Qing-Ling; Yang, Li-Jing; Luo, Yang-Hui; Sun, Baiwang; New J. Chem. 40 (2016) 3892–3898; doi:10.1039/C5NJ03499J

data_7055405
_publ_section_title
;
 Lanthanide-based coordination compounds assembled by
 4-(4-carboxyphenyl)-1,2,4-triazole: synthesis, structures, Hirshfeld
 surface and luminescence properties
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3892
_journal_page_last               3898
_journal_paper_doi               10.1039/C5NJ03499J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C20 H23 N6 O8 Sm, Cl O4'
_chemical_formula_sum            'C20 H23 Cl N6 O12 Sm'
_chemical_formula_weight         725.25
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-25 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    293(2)
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_cell_volume                     2635.0(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            4857
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.807
_exptl_absorpt_coefficient_mu    2.403
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              24918