Designing a ferrocene biphenyl pyridine modified electrode for the non-enzymatic electrochemical detection of catechol
Purushothaman, Palani; Mohanapriya, Devarasu; Thenmozhi, Kathavarayan; Karpagam, Subramanian; New Journal of Chemistry 48 (2024) 6893–6901; doi:10.1039/D4NJ00710G

data_7063091
_publ_section_title
;
 Designing a ferrocene biphenyl pyridine modified electrode for the
 non-enzymatic electrochemical detection of catechol
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6893
_journal_page_last               6901
_journal_paper_doi               10.1039/D4NJ00710G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '0.5(C30 H22 Fe N2), 0.5(C30 H23 Fe N2)'
_chemical_formula_sum            'C30 H22.5 Fe N2'
_chemical_formula_weight         466.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.760(2)
_cell_angle_beta                 98.914(2)
_cell_angle_gamma                105.686(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3385(7)
_cell_length_b                   11.3107(8)
_cell_length_c                   20.2487(14)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      2.37
_cell_volume                     2232.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.886
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0289P)^2^+2.0662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3680
_reflns_number_total             7894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00710g1.cif
_cod_data_source_block           fe2phpy_080623_0m_a
_cod_depositor_comments          'Adding full bibliography for 7063091.cif.'
_cod_original_formula_sum        'C30 H22.50 Fe N2'
_cod_database_code               7063091
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), N00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U)
;
_shelx_res_checksum              47271
_shelx_hkl_checksum              30277
_olex2_submission_special_instructions 'No special instructions were received'