Colorimetric and luminescent bifunctional Ru(ii) complexes for rapid and highly sensitive recognition of cyanide.
Li, Mei-Jin; Lin, Zhihong; Chen, Xiudan; Chen, Guonan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11745–11751; doi:10.1039/c4dt00231h

data_7030863
_publ_section_title
;
 Colorimetric and luminescent bifunctional Ru(ii) complexes for rapid and
 highly sensitive recognition of cyanide.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11745
_journal_page_last               11751
_journal_paper_doi               10.1039/c4dt00231h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H32 F12 N6 O2 P2 Ru'
_chemical_formula_weight         971.69
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.553(3)
_cell_length_b                   31.553(3)
_cell_length_c                   25.580(5)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.6
_cell_volume                     22055(5)
_computing_cell_refinement       'HKL2000 Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'MarCCD 165 detector'
_computing_data_reduction        'HKL2000 Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'MarCCD 165 detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12301
_diffrn_reflns_theta_full        23.58
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000 Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0775
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2637
_reflns_number_gt                1897
_reflns_number_total             2508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00231h2.cif
_cod_data_source_block           RudmbL2
_cod_depositor_comments          'Adding full bibliography for 7030863.cif.'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7030863