A ferrocene imidazolium-based macrocycle as an electrochemical chemosensor for halide anions
Caballero, Antonio; White, Nicholas G.; Beer, Paul D.; CrystEngComm 16 (2014) 3694–; doi:10.1039/c3ce41851k

data_7214349
_publ_section_title
;
 A ferrocene imidazolium-based macrocycle as an electrochemical
 chemosensor for halide anions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3694
_journal_paper_doi               10.1039/c3ce41851k
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C13 H12 Fe1 N2'
_chemical_formula_sum            'C13 H12 Fe N2'
_chemical_formula_weight         252.10
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.3167(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.41980(10)
_cell_length_b                   9.86090(10)
_cell_length_c                   14.6526(2)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1072.05(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15334
_diffrn_reflns_theta_full        27.486
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.745
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0002266
_refine_ls_shift/su_mean         0.0000149
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 72.9 123. 77.1 33.9 8.16 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.1085
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1792
_reflns_number_total             2593
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.79
_oxford_diffrn_Wilson_scale      12.13
_oxford_refine_ls_r_factor_ref   0.0656
_oxford_refine_ls_scale          0.3963(8)
_oxford_reflns_number_all        2582
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3ce41851k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_original_formula_sum        'C13 H12 Fe1 N2'
_cod_database_code               7214349