Tuning structure and Zn(II) sensing of lanthanide complexes with two phenylimidazophenanthrolines by acetonitrile hydrolysis
Zhou, Xia; Peng, Jun-Ling; Liu, Ze-Yu; Wen, Cai-Ying; Wang, Xing-Hao; Wu, Jian-Zhong; Ou, Yong-Cong; CrystEngComm  (2017) –; doi:10.1039/C7CE01576C

data_7229278
_publ_section_title
;
 Tuning structure and Zn(II) sensing of lanthanide complexes with two
 phenylimidazophenanthrolines by acetonitrile hydrolysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01576C
_journal_year                    2017
_chemical_formula_moiety         'C50 H42 N8 O12 Tb2'
_chemical_formula_sum            'C50 H42 N8 O12 Tb2'
_chemical_formula_weight         1264.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-19 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                73.167(6)
_cell_angle_beta                 68.983(4)
_cell_angle_gamma                69.942(4)
_cell_formula_units_Z            1
_cell_length_a                   9.780(2)
_cell_length_b                   10.418(2)
_cell_length_c                   13.614(4)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      2.32
_cell_volume                     1194.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6242
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.010
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan2008
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.9273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2925
_reflns_number_total             4444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01576c2.cif
_cod_data_source_block           1
_cod_database_code               7229278