Synthesis, structures and properties of six lanthanide complexes based on a 2-(2-carboxyphenyl)imidazo(4,5-f)-(1,10)phenanthroline ligand
Ren, Shanshan; Jiang, Wei; Wang, Qingwei; Li, Zhimin; Qiao, Yu; Che, Guangbo; RSC Advances 9 (2019) 3102–; doi:10.1039/C8RA09207A

data_7232219
_publ_section_title
;
 Synthesis, structures and properties of six lanthanide complexes based on
 a 2-(2-carboxyphenyl)imidazo(4,5-f)-(1,10)phenanthroline ligand
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3102
_journal_paper_doi               10.1039/C8RA09207A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C40 H22 N9 O7 Tb'
_chemical_formula_sum            'C40 H22 N9 O7 Tb'
_chemical_formula_weight         899.58
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-24 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2247(5)
_cell_length_b                   17.6302(7)
_cell_length_c                   16.1153(7)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.36
_cell_measurement_theta_min      2.36
_cell_volume                     3438.5(2)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17633
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.721
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.2822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4812
_reflns_number_total             6274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra09207a2.cif
_cod_data_source_block           1
_cod_database_code               7232219
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12307