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_4350013
_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            'C45 H58 Cl2 N9 O17 Tb'
_chemical_formula_weight         1226.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                109.676(5)
_cell_angle_beta                 104.801(6)
_cell_angle_gamma                93.316(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1117(7)
_cell_length_b                   14.8294(7)
_cell_length_c                   17.0510(10)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7020
_cell_measurement_theta_min      2.8620
_cell_volume                     2525.7(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.246
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.205
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+9.3067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7464
_reflns_number_total             9058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00238c2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (10 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4350013
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.586
_shelx_res_checksum              20572
_shelx_hkl_checksum              73473