Three new metal complexes with imidazole-containing tripodal ligands as fluorophores for nitroaromatics- and ion-selective sensing
Huo, Jianqiang; Li, Haiqiang; Yu, Donghui; Arulsamy, Navamoney; Inorganica Chimica Acta 502 (2020) 119310–; doi:10.1016/j.ica.2019.119310

data_1565489
_publ_section_title
;
 Three new metal complexes with imidazole-containing tripodal ligands as
 fluorophores for nitroaromatics- and ion-selective sensing
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119310
_journal_paper_doi               10.1016/j.ica.2019.119310
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         '2(C29 H23 Cd N8 O5), O'
_chemical_formula_sum            'C29 H23 Cd N8 O5.5'
_chemical_formula_weight         683.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.272(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7553(7)
_cell_length_b                   15.0150(4)
_cell_length_c                   18.8647(6)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7390
_cell_measurement_theta_min      3.6240
_cell_volume                     5817.8(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.847
_diffrn_reflns_theta_min         3.358
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+5.4674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4722
_reflns_number_total             6540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound1.cif
_cod_data_source_block           lihq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29 H23 Cd N8 O5.50'
_cod_database_code               1565489
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              89887
_shelx_hkl_checksum              86853