A sequential logic gate-based "smart probe" for selective monitoring of Cu(2+), Fe(3+) and CN(-)/F(-)via differential analyses.
Singh, Alok Kumar; Nagarajan, Rajamani; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19786–19790; doi:10.1039/c5dt03567h

data_7036965
_publ_section_title
;
 A sequential logic gate-based &quot;smart probe&quot; for selective
 monitoring of Cu(2+), Fe(3+) and CN(-)/F(-)via differential analyses.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19786
_journal_page_last               19790
_journal_paper_doi               10.1039/c5dt03567h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H19 Cl2 N5 O4 Ru'
_chemical_formula_sum            'C28 H19 Cl2 N5 O4 Ru'
_chemical_formula_weight         661.45
_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-2013
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.457(5)
_cell_angle_beta                 99.221(5)
_cell_angle_gamma                104.685(5)
_cell_formula_units_Z            2
_cell_length_a                   9.608(5)
_cell_length_b                   9.713(5)
_cell_length_c                   14.956(5)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7670
_cell_measurement_theta_min      3.0060
_cell_volume                     1311.3(11)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'X-calibur S oxford'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84928
_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            brown
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+11.8380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3867
_reflns_number_total             4608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03567h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7036965.cif.'
_cod_database_code               7036965
_shelxl_version_number           2013-4
_shelx_res_checksum              22706