Pyridyl- and benzimidazole-based ruthenium(iii) complex for selective chloride recognition through fluorescence spectroscopy
Sharma, Hemant; Guadalupe, Hernández J.; Narayanan, Jayanthi; Hofeld, Herbert; Pandiyan, Thangarasu; Singh, Narinder; Analytical Methods 5 (2013) 3880–; doi:10.1039/c3ay40434j

data_1514373
_publ_section_title
;
 Pyridyl- and benzimidazole-based ruthenium(iii) complex for selective
 chloride recognition through fluorescence spectroscopy
;
_journal_issue                   16
_journal_name_full               'Analytical Methods'
_journal_page_first              3880
_journal_paper_doi               10.1039/c3ay40434j
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         'C37 H34 Cl N3 O2 P Ru, F6 P, 2(C H4 O)'
_chemical_formula_sum            'C39 H42 Cl F6 N3 O4 P2 Ru'
_chemical_formula_weight         929.22
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.423(2)
_cell_angle_beta                 79.612(2)
_cell_angle_gamma                67.580(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2059(15)
_cell_length_b                   12.2904(18)
_cell_length_c                   16.590(2)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.24
_cell_volume                     1890.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+13.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                6322
_reflns_number_total             6568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ay40434j.txt
_cod_data_source_block           70herbm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514373