From Calcium Interaction to Calcium Electrochemical Detection by [(C5H5)Fe(C5H4COCHCHC6H4NEt2)] and Its Two Novel Structurally Characterized Derivatives
Jérôme Maynadié; Béatrice Delavaux-Nicot; Dominique Lavabre; Bruno Donnadieu; Jean-Claude Daran; Alix Sournia-Saquet; Inorganic Chemistry 43 (2004) 2064–2077; doi:10.1021/ic0345828

data_4310695
_publ_contact_author             'Dr B. Delavaux-Nicot'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
UPR-CNRS 8241
205, route de Narbonne
31077 Toulouse cedex, France      
;
_publ_contact_author_email       'delavaux@lcc-toulouse.fr '
_publ_contact_author_fax         ' 33 (0) 5 61 55 30 03'
_publ_section_title
;
 From Calcium Interaction to Calcium Electrochemical Detection by
 [(C5H5)Fe(C5H4COCHCHC6H4NEt2)] and Its Two Novel Structurally
 Characterized Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2064
_journal_page_last               2077
_journal_paper_doi               10.1021/ic0345828
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H27 Fe N O'
_chemical_formula_sum            'C25 H27 Fe N O'
_chemical_formula_weight         413.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 91.364(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8308(11)
_cell_length_b                   12.205(2)
_cell_length_c                   16.792(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.66
_cell_volume                     2014.2(5)
_computing_cell_refinement       'IPDS software, 2.93 (Stoe, 2000)'
_computing_data_collection       'IPDS software, 2.93 (Stoe, 2000)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ORTEP-III( Burnett and Johnson,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 '
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.578
_diffrn_measured_fraction_theta_max 0.578
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5227
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1882
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1117
_reflns_number_total             1882
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic0345828si20030528_090127_1.cif
_cod_data_source_block           3
_cod_database_code               4310695