Imidazole/Benzimidazole-Modified Cyclotriphosphazenes as Highly Selective Fluorescent Probes for Cu2+: Synthesis, Configurational Isomers, and Crystal Structures
Uslu, Aylin; Tümay, Süreyya Oğuz; Şenocak, Ahmet; Yuksel, Fatma; Özcan, Elif; Yeşilot, Serkan; Dalton Trans.  (2017) –; doi:10.1039/C7DT01134B

data_7043321
_publ_section_title
;
 Imidazole/Benzimidazole-Modified Cyclotriphosphazenes as Highly Selective
 Fluorescent Probes for Cu2+: Synthesis, Configurational Isomers, and
 Crystal Structures
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01134B
_journal_year                    2017
_chemical_formula_sum            'C30 H26 N7 O2 P3'
_chemical_formula_weight         609.49
_chemical_name_common            phosphazene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.110(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.243(3)
_cell_length_b                   8.429(2)
_cell_length_c                   23.943(6)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      18.4499
_cell_measurement_theta_min      2.7904
_cell_volume                     2955.5(12)
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21325
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.92
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+1.3637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                2902
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01134b2.cif
_cod_data_source_block           I
_cod_database_code               7043321
_shelx_res_checksum              38635