Syntheses, crystal structures and magnetic properties of a series of luminescent lanthanide complexes containing neutral tetradentate phenanthroline-amide ligands
Su, Qian-Qian; Fan, Kun; Jin, Xin-Xin; Huang, Xin-Da; Cheng, Shun-Cheung; Luo, Li-Juan; Li, Yao-Jie; Xiang, Jing; Ko, Chi-Chiu; Zheng, Li-Min; Lau, Tai-Chu; Inorganic Chemistry Frontiers 6 (2019) 1442–; doi:10.1039/C9QI00238C

data_4350015
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of a series of
 luminescent lanthanide complexes containing neutral tetradentate
 phenanthroline-amide ligands
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1442
_journal_paper_doi               10.1039/C9QI00238C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C44 H64 Cl3 N8 O11 Tb'
_chemical_formula_weight         1146.30
_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_method           SHELXL-2014/7
_audit_update_record
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7872(5)
_cell_length_b                   15.8545(4)
_cell_length_c                   18.2894(5)
_cell_measurement_reflns_used    15254
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2530
_cell_measurement_theta_min      3.7600
_cell_volume                     5157.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.426
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.600
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9073
_refine_ls_number_restraints     1740
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+38.6004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7448
_reflns_number_total             9073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00238c2.cif
_cod_data_source_block           2017-26
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              19136
_shelx_hkl_checksum              23523