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_7055403
_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         'C36 H44 N12 O18 Pr2, 2(Cl O4)'
_chemical_formula_sum            'C36 H44 Cl2 N12 O26 Pr2'
_chemical_formula_weight         1413.55
_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
_cell_angle_beta                 91.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8160(14)
_cell_length_b                   17.247(3)
_cell_length_c                   27.329(6)
_cell_measurement_reflns_used    5897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.368
_cell_measurement_theta_min      1.396
_cell_volume                     3212.2(11)
_computing_cell_refinement       green
_computing_data_collection       block
_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 1.000
_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     0.0878
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_number            5897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         1.396
_exptl_absorpt_coefficient_mu    1.661
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0859P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3874
_reflns_number_total             5897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03499j1.cif
_cod_data_source_block           X
_cod_database_code               7055403
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              49899
_platon_squeeze_void_probe_radius 1.20