Electrochemical Sensing of Nitrite using Copper-Titanium Oxide Composite Derived from Hexanuclear Complex
Mazhar, Muhammad; Ehsan, Muhammad Ali; Naeem, Rabia; McKee, Vickie; Abbas, Hakeem; Pandikumar, Alagarsamy; Ming, Huang Nay; RSC Adv.  (2016) –; doi:10.1039/C6RA00104A

data_7224579
_publ_section_title
;
 Electrochemical Sensing of Nitrite using Copper-Titanium Oxide Composite
 Derived from Hexanuclear Complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00104A
_journal_year                    2016
_chemical_formula_moiety         'C40 H52 Cu2 F24 O28 Ti4, C4 H8 O'
_chemical_formula_sum            'C44 H60 Cu2 F24 O29 Ti4'
_chemical_formula_weight         1827.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-14 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8071(11)
_cell_length_b                   17.3656(10)
_cell_length_c                   21.0146(12)
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      2.22
_cell_volume                     6863.3(7)
_computing_cell_refinement       'SAINT v.7.68a (Bruker, 2010)'
_computing_data_collection       'APEX2 v.2010.1-2 (Bruker Nonius, 2010)'
_computing_data_reduction        'SAINT v.7.68a (Bruker, 2010)'
_computing_molecular_graphics
'Bruker SHELXTL, Mercury  (Macrae at al., 2008)'
_computing_publication_material  'PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59386
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         1.867
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1, (Krause et al., 2015)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       irreg
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5916
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     1810
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+12.7671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             7057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra00104a2.cif
_cod_data_source_block           ct
_cod_database_code               7224579
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.762
_shelxl_version_number           2014/6
_shelx_res_checksum              95799