Potential anion sensing properties by a redox and substitution series of [Ru(bpy)3−n(Hdpa)n]2+, n = 1‒3; Hdpa = 2,2′-dipyridylamine: selective recognition and stoichiometric binding with cyanide and fluoride ions
Patil, Sagar K.; Ghosh, Rajib; Kennedy, Princy; Mobin, Shaikh M.; Das, Dipanwita; RSC Advances 6 (2016) 62310–; doi:10.1039/C6RA09566F

data_7236226
_publ_section_title
;
 Potential anion sensing properties by a redox and substitution series of
 [Ru(bpy)3&#x2212;n(Hdpa)n]2+, n = 1--3; Hdpa =
 2,2&#x2032;-dipyridylamine: selective recognition and stoichiometric
 binding with cyanide and fluoride ions
;
_journal_issue                   67
_journal_name_full               'RSC Advances'
_journal_page_first              62310
_journal_paper_doi               10.1039/C6RA09566F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C30 H24 B F4 N7 Ru'
_chemical_formula_sum            'C30 H24 B F4 N7 Ru'
_chemical_formula_weight         670.44
_chemical_name_systematic        '[Ru(bpy)2(dpa)](BF4)'
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-22 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.0588(3)
_cell_length_b                   13.0588(3)
_cell_length_c                   31.5888(11)
_cell_measurement_reflns_used    16331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1600
_cell_measurement_theta_min      3.1136
_cell_volume                     4665.2(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 1768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.474(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     482
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1441P)^2^+11.8312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2582
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4778
_reflns_number_total             5487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09566f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4665.2(3)
_cod_database_code               7236226
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              40432