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_7232221
_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         'C26 H19 N4 O6 Tb'
_chemical_formula_sum            'C26 H19 N4 O6 Tb'
_chemical_formula_weight         642.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                68.4090(10)
_cell_angle_beta                 71.4530(10)
_cell_angle_gamma                74.6470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6004(5)
_cell_length_b                   11.0929(6)
_cell_length_c                   12.7617(7)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.51
_cell_volume                     1181.14(11)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0130
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6063
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0228P)^2^+1.6906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3981
_reflns_number_total             4281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra09207a2.cif
_cod_data_source_block           6
_cod_database_code               7232221
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.731
_shelx_res_checksum              91570