(Ferrocenylmethyl)trimethylammonium cation: a very simple probe for the electro-chemical sensing of dihydrogen phosphate and ATP anionsElectronic supplementary information (ESI) available: cyclic voltammograms of 1 in the presence of increasing amounts of ATP2‒ or HSO4‒. See http://www.rsc.org/suppdata/nj/b1/b107713a/
Reynes, Olivier; Moutet, Jean-Claude; Pecaut, Jacques; Royal, Guy; Saint-Aman, Eric; New Journal of Chemistry 26 (2002) 9–; doi:10.1039/b107713a

data_7050704
_publ_section_title
;
 (Ferrocenylmethyl)trimethylammonium cation: a very simple probe for
 the electro-chemical sensing of dihydrogen phosphate and ATP
 anionsElectronic supplementary information (ESI) available: cyclic
 voltammograms of 1 in the presence of increasing amounts of ATP2-- or
 HSO4--. See http://www.rsc.org/suppdata/nj/b1/b107713a/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9
_journal_paper_doi               10.1039/b107713a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C16 H30 Fe N O6 P'
_chemical_formula_weight         419.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.710(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.024(5)
_cell_length_b                   13.573(3)
_cell_length_c                   8.4498(19)
_cell_measurement_temperature    223(2)
_cell_volume                     1942.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12266
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3347
_reflns_number_total             4672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107713a.txt
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1942.8(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050704