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_1565491
_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         'C33 H23 Cd N7 O4 S, 1.5(O)'
_chemical_formula_sum            'C33 H23 Cd N7 O5.5 S'
_chemical_formula_weight         750.04
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.814(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9412(3)
_cell_length_b                   18.4307(6)
_cell_length_c                   14.4818(4)
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9680
_cell_measurement_theta_min      3.8000
_cell_volume                     3185.62(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.414
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       rectangular_plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4303
_reflns_number_total             5599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound3.cif
_cod_data_source_block           w4
_cod_original_cell_volume        3185.63(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H23 Cd N7 O5.50 S'
_cod_database_code               1565491
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              38172
_shelx_hkl_checksum              94478